General Information
ZINC ID/ Molecule Name ZINC000028900224
Molecular Weight (Da) 408
SMILES Cc1ccc(-c2ncc(C(=O)N(C)Cc3ccccc3)nc2-c2ccc(C)cc2)cc1
Molecular Formula C27N3O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028900224
Molar Refractivity 123.97
HBA 3
HBD 0
Rotatable Bonds 5
Heavy Atoms 31
LogP 5.821
Activity (Ki) in nM 109.648
Polar Surface Area (PSA) 46.09
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028900224
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 binding1.0634346
Pharmacokinetic Properties
Number of aromatic heavy atoms24
Fraction csp30.15
Ilogp4.2
Xlogp35.12
Wlogp5.55
Mlogp3.37
Silicos-it log p6.01
Consensus log p4.85
Esol log s-5.77
Esol solubility (mg/ml)0.000694
Esol solubility (mol/l)0.0000017
Esol classModerately
Ali log s-5.83
Ali solubility (mg/ml)0.0006
Ali solubility (mol/l)0.00000147
Ali classModerately
Silicos-it logsw-9.97
Silicos-it solubility (mg/ml)4.37E-08
Silicos-it solubility (mol/l)1.07E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.15
Lipinski number of violations0
Ghose number of violations0
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 accessibility3.39
Pharmacokinetic Properties
Logs-5.942
Logd4.472
Logp5.291
F (20%)0.002
F (30%)0.001
Mdck-
Ppb98.92%
Vdss1.441
Fu0.95%
Cyp1a2-inh0.336
Cyp1a2-sub0.913
Cyp2c19-inh0.846
Cyp2c19-sub0.134
Cl7.671
T120.078
H-ht0.491
Dili0.984
Roa0.335
Fdamdd0.053
Skinsen0.018
Ec0.003
Ei0.015
Respiratory0.115
Bcf2.343
Igc504.765
Lc505.661
Lc50dm5.501
Nr-ar0.018
Nr-ar-lbd0.157
Nr-ahr0.107
Nr-aromatase0.84
Nr-er0.599
Nr-er-lbd0.038
Nr-ppar-gamma0.537
Sr-are0.689
Sr-atad50.584
Sr-hse0.113
Sr-mmp0.496
Sr-p530.533
Vol448.829
Dense0.907
Flex0.24
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores0
Qed0.426
Synth2.096
Fsp30.148
Mce-1822
Natural product-likeness-1.125
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted