General Information
ZINC ID/ Molecule Name ZINC000045354157
Molecular Weight (Da) 320
SMILES C[C@H]1C=C[C@@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1
Molecular Formula C16Cl2N3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045354157
Molar Refractivity 90.066
HBA 2
HBD 0
Rotatable Bonds 2
Heavy Atoms 21
LogP 5.233
Activity (Ki) in nM 0.631
Polar Surface Area (PSA) 29.02
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045354157
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 binding0.94316929
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.25
Ilogp3.2
Xlogp34.25
Wlogp4.22
Mlogp4.07
Silicos-it log p3.75
Consensus log p3.9
Esol log s-4.79
Esol solubility (mg/ml)0.00515
Esol solubility (mol/l)0.0000161
Esol classModerately
Ali log s-4.57
Ali solubility (mg/ml)0.0086
Ali solubility (mol/l)0.0000269
Ali classModerately
Silicos-it logsw-5.67
Silicos-it solubility (mg/ml)0.000683
Silicos-it solubility (mol/l)0.00000213
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.24
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 alerts1
Leadlikeness number of violations1
Synthetic accessibility3.69
Pharmacokinetic Properties
Logs-5.982
Logd3.69
Logp5.353
F (20%)0.002
F (30%)0.034
Mdck2.28E-05
Ppb0.9838
Vdss3.247
Fu0.0219
Cyp1a2-inh0.945
Cyp1a2-sub0.472
Cyp2c19-inh0.935
Cyp2c19-sub0.406
Cl3.833
T120.074
H-ht0.681
Dili0.962
Roa0.138
Fdamdd0.876
Skinsen0.041
Ec0.008
Ei0.047
Respiratory0.279
Bcf3.574
Igc504.988
Lc505.838
Lc50dm5.627
Nr-ar0.003
Nr-ar-lbd0.005
Nr-ahr0.012
Nr-aromatase0.623
Nr-er0.749
Nr-er-lbd0.746
Nr-ppar-gamma0.002
Sr-are0.756
Sr-atad50.005
Sr-hse0.007
Sr-mmp0.679
Sr-p530.091
Vol304.58
Dense1.048
Flex0.118
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores0
Qed0.757
Synth3.591
Fsp30.25
Mce-1854.4
Natural product-likeness-1.273
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted