General Information
ZINC ID/ Molecule Name ZINC000096938384
Molecular Weight (Da) 369
SMILES O=C(c1ccc2c(c1)c1ccccc1n2Cc1cccnc1)N1CCCCC1
Molecular Formula C24N3O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938384
Molar Refractivity 108.971
HBA 2
HBD 0
Rotatable Bonds 3
Heavy Atoms 28
LogP 4.203
Activity (Ki) in nM 1023.29
Polar Surface Area (PSA) 38.13
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938384
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 binding0.97108632
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.25
Ilogp3.28
Xlogp34.17
Wlogp4.48
Mlogp3.4
Silicos-it log p4.29
Consensus log p3.92
Esol log s-5
Esol solubility (mg/ml)0.00373
Esol solubility (mol/l)0.0000101
Esol classModerately
Ali log s-4.68
Ali solubility (mg/ml)0.00773
Ali solubility (mol/l)0.0000209
Ali classModerately
Silicos-it logsw-7.3
Silicos-it solubility (mg/ml)0.0000184
Silicos-it solubility (mol/l)4.99E-08
Silicos-it classPoorly 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 accessibility2.42
Pharmacokinetic Properties
Logs-4.41
Logd3.417
Logp4.076
F (20%)0.414
F (30%)0.015
Mdck-
Ppb95.38%
Vdss1.856
Fu2.08%
Cyp1a2-inh0.921
Cyp1a2-sub0.283
Cyp2c19-inh0.942
Cyp2c19-sub0.088
Cl4.42
T120.223
H-ht0.843
Dili0.721
Roa0.227
Fdamdd0.893
Skinsen0.377
Ec0.003
Ei0.031
Respiratory0.695
Bcf1.745
Igc504.588
Lc505.345
Lc50dm4.784
Nr-ar0.03
Nr-ar-lbd0.004
Nr-ahr0.865
Nr-aromatase0.947
Nr-er0.194
Nr-er-lbd0.008
Nr-ppar-gamma0.03
Sr-are0.618
Sr-atad50.042
Sr-hse0.822
Sr-mmp0.55
Sr-p530.516
Vol396.294
Dense0.932
Flex0.143
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		3
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores2
Qed0.517
Synth2.043
Fsp30.25
Mce-1856
Natural product-likeness-1.263
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted