General Information
ZINC ID/ Molecule Name ZINC000096938360
Molecular Weight (Da) 310
SMILES CCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21
Molecular Formula C19N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938360
Molar Refractivity 88.221
HBA 3
HBD 0
Rotatable Bonds 7
Heavy Atoms 23
LogP 4.706
Activity (Ki) in nM 1380.384
Polar Surface Area (PSA) 44.12
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938360
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 binding0.89988642
Pharmacokinetic Properties
Number of aromatic heavy atoms13
Fraction csp30.37
Ilogp3.4
Xlogp34.55
Wlogp4.56
Mlogp2.93
Silicos-it log p4.23
Consensus log p3.93
Esol log s-4.59
Esol solubility (mg/ml)0.00803
Esol solubility (mol/l)0.0000259
Esol classModerately
Ali log s-5.2
Ali solubility (mg/ml)0.00196
Ali solubility (mol/l)0.00000632
Ali classModerately
Silicos-it logsw-6.23
Silicos-it solubility (mg/ml)0.000182
Silicos-it solubility (mol/l)0.00000058
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.96
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 violations1
Synthetic accessibility2.6
Pharmacokinetic Properties
Logs-6.015
Logd4.056
Logp4.86
F (20%)0.608
F (30%)0.903
Mdck1.68E-05
Ppb0.9549
Vdss2.738
Fu0.017
Cyp1a2-inh0.939
Cyp1a2-sub0.354
Cyp2c19-inh0.886
Cyp2c19-sub0.096
Cl7.794
T120.044
H-ht0.099
Dili0.806
Roa0.055
Fdamdd0.944
Skinsen0.115
Ec0.003
Ei0.672
Respiratory0.603
Bcf1.409
Igc504.923
Lc505.584
Lc50dm5.353
Nr-ar0.048
Nr-ar-lbd0.005
Nr-ahr0.851
Nr-aromatase0.833
Nr-er0.375
Nr-er-lbd0.323
Nr-ppar-gamma0.01
Sr-are0.56
Sr-atad50.363
Sr-hse0.681
Sr-mmp0.403
Sr-p530.827
Vol332.63
Dense0.932
Flex0.438
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		3
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.495
Synth2.134
Fsp30.368
Mce-1816
Natural product-likeness-0.744
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted