General Information
ZINC ID/ Molecule Name ZINC000040875326
Molecular Weight (Da) 392
SMILES Clc1cnccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1
Molecular Formula C21Cl1N5O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040875326
Molar Refractivity 107.639
HBA 5
HBD 0
Rotatable Bonds 3
Heavy Atoms 28
LogP 3.389
Activity (Ki) in nM 95.4993
Polar Surface Area (PSA) 67.94
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040875326
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 binding1.08617293
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.24
Ilogp3.46
Xlogp34.02
Wlogp4.34
Mlogp2.85
Silicos-it log p3.95
Consensus log p3.72
Esol log s-5.16
Esol solubility (mg/ml)0.00272
Esol solubility (mol/l)0.00000693
Esol classModerately
Ali log s-5.15
Ali solubility (mg/ml)0.00278
Ali solubility (mol/l)0.00000709
Ali classModerately
Silicos-it logsw-7.87
Silicos-it solubility (mg/ml)0.00000529
Silicos-it solubility (mol/l)1.35E-08
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 accessibility3.27
Pharmacokinetic Properties
Logs-4.609
Logd3.739
Logp4.415
F (20%)0.009
F (30%)0.185
Mdck-
Ppb97.35%
Vdss3.73
Fu2.38%
Cyp1a2-inh0.989
Cyp1a2-sub0.238
Cyp2c19-inh0.92
Cyp2c19-sub0.071
Cl3.014
T120.126
H-ht0.989
Dili0.988
Roa0.757
Fdamdd0.745
Skinsen0.935
Ec0.003
Ei0.022
Respiratory0.909
Bcf2.213
Igc504.059
Lc504.314
Lc50dm4.562
Nr-ar0.31
Nr-ar-lbd0.372
Nr-ahr0.951
Nr-aromatase0.915
Nr-er0.447
Nr-er-lbd0.402
Nr-ppar-gamma0.035
Sr-are0.92
Sr-atad50.966
Sr-hse0.857
Sr-mmp0.45
Sr-p530.906
Vol381.61
Dense1.025
Flex0.107
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.503
Synth2.459
Fsp30.238
Mce-1857.231
Natural product-likeness-1.849
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted