General Information
ZINC ID/ Molecule Name ZINC000013975397
Molecular Weight (Da) 398
SMILES COc1cccc2c(C(=O)N3C[C@H](C)N(C)[C@H](C)C3)cn(CC3CCCCC3)c12
Molecular Formula C24N3O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013975397
Molar Refractivity 115.391
HBA 2
HBD 0
Rotatable Bonds 4
Heavy Atoms 29
LogP 4.401
Activity (Ki) in nM 0.794
Polar Surface Area (PSA) 37.71
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013975397
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 binding0.814
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.62
Ilogp4.25
Xlogp34.41
Wlogp3.63
Mlogp2.98
Silicos-it log p3.19
Consensus log p3.69
Esol log s-4.98
Esol solubility (mg/ml)0.00414
Esol solubility (mol/l)0.0000104
Esol classModerately
Ali log s-4.92
Ali solubility (mg/ml)0.00479
Ali solubility (mol/l)0.000012
Ali classModerately
Silicos-it logsw-4.78
Silicos-it solubility (mg/ml)0.00657
Silicos-it solubility (mol/l)0.0000165
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.59
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.93
Pharmacokinetic Properties
Logs-5.238
Logd3.684
Logp4.343
F (20%)0.027
F (30%)0.004
Mdck1.64E-05
Ppb0.8509
Vdss0.826
Fu0.0528
Cyp1a2-inh0.276
Cyp1a2-sub0.937
Cyp2c19-inh0.804
Cyp2c19-sub0.938
Cl4.113
T120.036
H-ht0.967
Dili0.842
Roa0.059
Fdamdd0.928
Skinsen0.143
Ec0.003
Ei0.013
Respiratory0.882
Bcf1.698
Igc504.629
Lc505.448
Lc50dm5.309
Nr-ar0.003
Nr-ar-lbd0.001
Nr-ahr0.012
Nr-aromatase0.003
Nr-er0.421
Nr-er-lbd0.031
Nr-ppar-gamma0.011
Sr-are0.34
Sr-atad50.002
Sr-hse0.007
Sr-mmp0.032
Sr-p530.006
Vol426.823
Dense0.931
Flex0.217
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.768
Synth3.295
Fsp30.625
Mce-1880.795
Natural product-likeness-0.678
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted