General Information
ZINC ID/ Molecule Name ZINC000013683962
Molecular Weight (Da) 424
SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(=O)[nH]c12
Molecular Formula C24N3O4
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013683962
Molar Refractivity 122.322
HBA 4
HBD 3
Rotatable Bonds 10
Heavy Atoms 31
LogP 3.831
Activity (Ki) in nM 3.162
Polar Surface Area (PSA) 106.44
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013683962
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 binding0.83122319
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.33
Ilogp3.95
Xlogp34.38
Wlogp3.67
Mlogp2.38
Silicos-it log p4.98
Consensus log p3.87
Esol log s-4.88
Esol solubility (mg/ml)5.57E-03
Esol solubility (mol/l)1.32E-05
Esol classModerately
Ali log s-6.33
Ali solubility (mg/ml)1.97E-04
Ali solubility (mol/l)4.66E-07
Ali classPoorly sol
Silicos-it logsw-8.35
Silicos-it solubility (mg/ml)1.89E-06
Silicos-it solubility (mol/l)4.46E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.77
Lipinski number of violations0
Ghose number of violations0
Veber number of violations1
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts1
Brenk number of alerts1
Leadlikeness number of violations3
Synthetic accessibility3.24
Pharmacokinetic Properties
Logs-4.547
Logd3.268
Logp3.627
F (20%)0.005
F (30%)0.026
Mdck1.73E-05
Ppb0.9718
Vdss0.883
Fu0.0169
Cyp1a2-inh0.78
Cyp1a2-sub0.601
Cyp2c19-inh0.904
Cyp2c19-sub0.102
Cl5.23
T120.227
H-ht0.638
Dili0.831
Roa0.195
Fdamdd0.736
Skinsen0.253
Ec0.003
Ei0.012
Respiratory0.35
Bcf0.757
Igc504.005
Lc505.056
Lc50dm6.181
Nr-ar0.027
Nr-ar-lbd0.004
Nr-ahr0.901
Nr-aromatase0.907
Nr-er0.336
Nr-er-lbd0.009
Nr-ppar-gamma0.134
Sr-are0.735
Sr-atad50.85
Sr-hse0.413
Sr-mmp0.703
Sr-p530.829
Vol442.414
Dense0.957
Flex19
Nstereo0.579
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl5
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity3
Toxicophores0
Qed2
Synth0.341
Fsp32.314
Mce-180.333
Natural product-likeness18
Alarm nmr-0.552
Bms3
Chelating0
Pfizer3
GskAccepted
GoldentriangleRejected