General Information
ZINC ID/ Molecule Name ZINC000035050266
Molecular Weight (Da) 384
SMILES O=C(NC1CCCCC1)c1cn(CCN2CCOCC2)c2ncccc2c1=O
Molecular Formula C21N4O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035050266
Molar Refractivity 106.305
HBA 4
HBD 1
Rotatable Bonds 5
Heavy Atoms 28
LogP 2.319
Activity (Ki) in nM 67.608
Polar Surface Area (PSA) 76.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035050266
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 binding0.80061435
Pharmacokinetic Properties
Number of aromatic heavy atoms10
Fraction csp30.57
Ilogp3.09
Xlogp31.92
Wlogp1.41
Mlogp1.01
Silicos-it log p2.39
Consensus log p1.96
Esol log s-3.3
Esol solubility (mg/ml)1.92E-01
Esol solubility (mol/l)4.99E-04
Esol classSoluble
Ali log s-3.15
Ali solubility (mg/ml)2.73E-01
Ali solubility (mol/l)7.09E-04
Ali classSoluble
Silicos-it logsw-4.78
Silicos-it solubility (mg/ml)6.42E-03
Silicos-it solubility (mol/l)1.67E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-7.28
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 accessibility3.03
Pharmacokinetic Properties
Logs-3.46
Logd1.895
Logp1.604
F (20%)0.145
F (30%)0.249
Mdck2.66E-05
Ppb0.5166
Vdss1.812
Fu0.5441
Cyp1a2-inh0.069
Cyp1a2-sub0.252
Cyp2c19-inh0.242
Cyp2c19-sub0.642
Cl2.842
T120.071
H-ht0.205
Dili0.675
Roa0.602
Fdamdd0.035
Skinsen0.524
Ec0.003
Ei0.011
Respiratory0.065
Bcf0.408
Igc502.074
Lc502.44
Lc50dm3.869
Nr-ar0.069
Nr-ar-lbd0.004
Nr-ahr0.066
Nr-aromatase0.136
Nr-er0.254
Nr-er-lbd0.007
Nr-ppar-gamma0.016
Sr-are0.44
Sr-atad50.026
Sr-hse0.107
Sr-mmp0.04
Sr-p530.033
Vol392.085
Dense0.98
Flex25
Nstereo0.24
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity0
Toxicophores0
Qed0
Synth0.851
Fsp32.357
Mce-180.571
Natural product-likeness52.121
Alarm nmr-1.518
Bms0
Chelating0
Pfizer0
GskAccepted
GoldentriangleAccepted