General Information
ZINC ID/ Molecule Name ZINC000072180353
Molecular Weight (Da) 367
SMILES CCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12
Molecular Formula C20N3O4
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000072180353
Molar Refractivity 101.738
HBA 5
HBD 2
Rotatable Bonds 7
Heavy Atoms 27
LogP 1.991
Activity (Ki) in nM 0.02
Polar Surface Area (PSA) 93.31
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000072180353
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 binding0.67191392
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.25
Ilogp2.37
Xlogp32.57
Wlogp2.3
Mlogp1.24
Silicos-it log p3.92
Consensus log p2.48
Esol log s-3.65
Esol solubility (mg/ml)8.27E-02
Esol solubility (mol/l)2.25E-04
Esol classSoluble
Ali log s-4.18
Ali solubility (mg/ml)2.44E-02
Ali solubility (mol/l)6.64E-05
Ali classModerately
Silicos-it logsw-7.17
Silicos-it solubility (mg/ml)2.48E-05
Silicos-it solubility (mol/l)6.75E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.72
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 accessibility2.76
Pharmacokinetic Properties
Logs-4.041
Logd2.134
Logp1.876
F (20%)0.002
F (30%)0.01
Mdck1.40E-05
Ppb0.8553
Vdss1.192
Fu0.103
Cyp1a2-inh0.961
Cyp1a2-sub0.534
Cyp2c19-inh0.945
Cyp2c19-sub0.095
Cl5.28
T120.732
H-ht0.614
Dili0.972
Roa0.141
Fdamdd0.878
Skinsen0.106
Ec0.003
Ei0.012
Respiratory0.053
Bcf0.495
Igc502.426
Lc503.724
Lc50dm5.379
Nr-ar0.011
Nr-ar-lbd0.002
Nr-ahr0.875
Nr-aromatase0.847
Nr-er0.095
Nr-er-lbd0.006
Nr-ppar-gamma0.019
Sr-are0.449
Sr-atad50.425
Sr-hse0.342
Sr-mmp0.283
Sr-p530.365
Vol373.23
Dense0.984
Flex19
Nstereo0.421
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity1
Toxicophores0
Qed1
Synth0.668
Fsp32.275
Mce-180.25
Natural product-likeness17
Alarm nmr-0.913
Bms2
Chelating0
Pfizer1
GskAccepted
GoldentriangleAccepted