General Information
ZINC ID/ Molecule Name ZINC000040918952
Molecular Weight (Da) 397
SMILES C[C@@H](CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
Molecular Formula C21Cl1F1N4O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040918952
Molar Refractivity 107.511
HBA 4
HBD 1
Rotatable Bonds 6
Heavy Atoms 28
LogP 4.718
Activity (Ki) in nM 15.136
Polar Surface Area (PSA) 63.84
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040918952
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding1.13517248
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.19
Ilogp3.95
Xlogp35.56
Wlogp5.74
Mlogp3.63
Silicos-it log p5.4
Consensus log p4.86
Esol log s-5.96
Esol solubility (mg/ml)0.000433
Esol solubility (mol/l)0.00000109
Esol classModerately
Ali log s-6.66
Ali solubility (mg/ml)0.0000865
Ali solubility (mol/l)0.00000021
Ali classPoorly sol
Silicos-it logsw-9.32
Silicos-it solubility (mg/ml)0.00000019
Silicos-it solubility (mol/l)4.79E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.77
Lipinski number of violations0
Ghose number of violations1
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 accessibility3.81
Pharmacokinetic Properties
Logs-6.192
Logd4.197
Logp5.275
F (20%)0.001
F (30%)0.037
Mdck1.04E-05
Ppb0.9944
Vdss3.094
Fu0.0117
Cyp1a2-inh0.988
Cyp1a2-sub0.353
Cyp2c19-inh0.898
Cyp2c19-sub0.062
Cl3.385
T120.044
H-ht0.989
Dili0.98
Roa0.137
Fdamdd0.938
Skinsen0.206
Ec0.003
Ei0.02
Respiratory0.929
Bcf2.31
Igc504.423
Lc504.579
Lc50dm5.574
Nr-ar0.686
Nr-ar-lbd0.654
Nr-ahr0.958
Nr-aromatase0.648
Nr-er0.602
Nr-er-lbd0.007
Nr-ppar-gamma0.451
Sr-are0.902
Sr-atad50.589
Sr-hse0.533
Sr-mmp0.639
Sr-p530.868
Vol385.238
Dense1.028
Flex0.273
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable2
Skin sensitization2
Acute aquatic toxicity1
Toxicophores1
Qed0.465
Synth2.81
Fsp30.19
Mce-1842
Natural product-likeness-2.178
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted