General Information
ZINC ID/ Molecule Name ZINC000095553112
Molecular Weight (Da) 455
SMILES O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1
Molecular Formula C29N2O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095553112
Molar Refractivity 127.929
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 34
LogP 5.204
Activity (Ki) in nM 104.713
Polar Surface Area (PSA) 60.33
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095553112
Human intestinal absorption+
Caco-2-
Blood brain barrier+
P-glycoprotein inhibitior+
P-glycoprotein substrate+
Cyp3a4 substrate+
Cyp2c9 substrate-
Cyp2d6 substrate-
Cyp3a4 inhibition+
Cyp2c9 inhibition-
Cyp2c19 inhibition-
Cyp2d6 inhibition-
Cyp1a2 inhibition+
Oatp2b1 inhibitor-
Oatp1b1 inhibitor+
Oatp1b3 inhibitor+
Mate1 inhibitor-
Oct2 inhibitor-
Bsep inhibitor+
Acute oral toxicity-
Carcinogenicity (binary)-
Ames mutagenesis+
Human ether-a-go-go-related
gene inhibition		+
Biodegradation-
Glucocorticoid receptor binding+
Thyroid receptor binding-
Androgen receptor binding+
Plasma protein binding0.98420119
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.45
Ilogp3.62
Xlogp35.62
Wlogp4.88
Mlogp3.65
Silicos-it log p4.82
Consensus log p4.52
Esol log s-6.22
Esol solubility (mg/ml)0.000276
Esol solubility (mol/l)0.0000006
Esol classPoorly sol
Ali log s-6.65
Ali solubility (mg/ml)0.000102
Ali solubility (mol/l)0.00000022
Ali classPoorly sol
Silicos-it logsw-7.7
Silicos-it solubility (mg/ml)0.00000903
Silicos-it solubility (mol/l)1.99E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.08
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility5.88
Pharmacokinetic Properties
Logs-7.009
Logd4.401
Logp5.301
F (20%)0.002
F (30%)0.701
Mdck-
Ppb95.06%
Vdss0.822
Fu2.09%
Cyp1a2-inh0.164
Cyp1a2-sub0.109
Cyp2c19-inh0.846
Cyp2c19-sub0.096
Cl2.947
T120.017
H-ht0.887
Dili0.345
Roa0.048
Fdamdd0.885
Skinsen0.439
Ec0.003
Ei0.01
Respiratory0.634
Bcf3.075
Igc505.043
Lc505.912
Lc50dm6.352
Nr-ar0.005
Nr-ar-lbd0.005
Nr-ahr0.758
Nr-aromatase0.016
Nr-er0.303
Nr-er-lbd0.002
Nr-ppar-gamma0.024
Sr-are0.733
Sr-atad50.007
Sr-hse0.735
Sr-mmp0.646
Sr-p530.598
Vol474.881
Dense0.957
Flex0.143
Nstereo1
Nongenotoxic carcinogenicity2
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores2
Qed0.612
Synth4.292
Fsp30.448
Mce-18128.571
Natural product-likeness-0.44
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted