General Information
ZINC ID/ Molecule Name ZINC000028900288
Molecular Weight (Da) 436
SMILES Cc1ccc(-c2ncc(C(=O)N[C@@H]3Cc4ccccc4[C@H]3O)nc2-c2ccc(C)cc2)cc1
Molecular Formula C28N3O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028900288
Molar Refractivity 128.015
HBA 4
HBD 2
Rotatable Bonds 4
Heavy Atoms 33
LogP 5.208
Activity (Ki) in nM 33.1131
Polar Surface Area (PSA) 75.11
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028900288
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 binding1.006
Pharmacokinetic Properties
Number of aromatic heavy atoms24
Fraction csp30.18
Ilogp4.12
Xlogp34.39
Wlogp4.49
Mlogp2.74
Silicos-it log p5.48
Consensus log p4.24
Esol log s-5.51
Esol solubility (mg/ml)0.00133
Esol solubility (mol/l)0.00000306
Esol classModerately
Ali log s-5.68
Ali solubility (mg/ml)0.000902
Ali solubility (mol/l)0.00000207
Ali classModerately
Silicos-it logsw-9.66
Silicos-it solubility (mg/ml)9.48E-08
Silicos-it solubility (mol/l)2.18E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.84
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 accessibility4.15
Pharmacokinetic Properties
Logs-5.722
Logd4.331
Logp5.056
F (20%)0.068
F (30%)0.03
Mdck-
Ppb98.73%
Vdss1.818
Fu1.10%
Cyp1a2-inh0.201
Cyp1a2-sub0.143
Cyp2c19-inh0.688
Cyp2c19-sub0.066
Cl2.991
T120.058
H-ht0.935
Dili0.979
Roa0.694
Fdamdd0.823
Skinsen0.021
Ec0.003
Ei0.01
Respiratory0.176
Bcf1.718
Igc504.695
Lc505.977
Lc50dm5.813
Nr-ar0.083
Nr-ar-lbd0.055
Nr-ahr0.538
Nr-aromatase0.861
Nr-er0.43
Nr-er-lbd0.008
Nr-ppar-gamma0.928
Sr-are0.6
Sr-atad50.796
Sr-hse0.456
Sr-mmp0.645
Sr-p530.901
Vol466.359
Dense0.933
Flex0.172
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.482
Synth3.087
Fsp30.179
Mce-1885.909
Natural product-likeness-0.423
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted