General Information
ZINC ID/ Molecule Name ZINC000028900296
Molecular Weight (Da) 404
SMILES Cc1ccc(-c2ncc(C(=O)N[C@@H](CO)CC(C)C)nc2-c2ccc(C)cc2)cc1
Molecular Formula C25N3O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028900296
Molar Refractivity 118.845
HBA 4
HBD 2
Rotatable Bonds 7
Heavy Atoms 30
LogP 5.101
Activity (Ki) in nM 457.088
Polar Surface Area (PSA) 75.11
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028900296
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 binding1.0202465
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.32
Ilogp4.11
Xlogp34.52
Wlogp4.56
Mlogp2.35
Silicos-it log p5.63
Consensus log p4.24
Esol log s-5.11
Esol solubility (mg/ml)0.00317
Esol solubility (mol/l)0.00000785
Esol classModerately
Ali log s-5.82
Ali solubility (mg/ml)0.000612
Ali solubility (mol/l)0.00000152
Ali classModerately
Silicos-it logsw-8.49
Silicos-it solubility (mg/ml)0.00000132
Silicos-it solubility (mol/l)3.27E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.55
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 violations3
Synthetic accessibility3.86
Pharmacokinetic Properties
Logs-5.99
Logd4.631
Logp5.172
F (20%)0.004
F (30%)0.047
Mdck-
Ppb96.95%
Vdss1.081
Fu1.75%
Cyp1a2-inh0.268
Cyp1a2-sub0.124
Cyp2c19-inh0.732
Cyp2c19-sub0.08
Cl7.845
T120.069
H-ht0.961
Dili0.987
Roa0.212
Fdamdd0.129
Skinsen0.035
Ec0.003
Ei0.015
Respiratory0.186
Bcf1.235
Igc504.411
Lc505.222
Lc50dm5.301
Nr-ar0.023
Nr-ar-lbd0.009
Nr-ahr0.121
Nr-aromatase0.779
Nr-er0.235
Nr-er-lbd0.008
Nr-ppar-gamma0.716
Sr-are0.472
Sr-atad50.343
Sr-hse0.699
Sr-mmp0.615
Sr-p530.911
Vol439.493
Dense0.917
Flex0.421
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.606
Synth2.72
Fsp30.32
Mce-1838
Natural product-likeness-0.526
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted