General Information
ZINC ID/ Molecule Name ZINC000040431001
Molecular Weight (Da) 380
SMILES CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(F)cc21
Molecular Formula C23F1N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040431001
Molar Refractivity 106.503
HBA 2
HBD 1
Rotatable Bonds 7
Heavy Atoms 28
LogP 5.276
Activity (Ki) in nM 10.715
Polar Surface Area (PSA) 51.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040431001
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 binding1.044
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.3
Ilogp3.36
Xlogp35.52
Wlogp4.92
Mlogp3.37
Silicos-it log p5.27
Consensus log p4.49
Esol log s-5.57
Esol solubility (mg/ml)0.00102
Esol solubility (mol/l)0.00000268
Esol classModerately
Ali log s-6.35
Ali solubility (mg/ml)0.000169
Ali solubility (mol/l)0.00000044
Ali classPoorly sol
Silicos-it logsw-7.96
Silicos-it solubility (mg/ml)0.00000418
Silicos-it solubility (mol/l)0.00000001
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.7
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.28
Pharmacokinetic Properties
Logs-5.655
Logd3.738
Logp4.865
F (20%)0.003
F (30%)0.117
Mdck1.42E-05
Ppb0.9607
Vdss1.605
Fu0.0236
Cyp1a2-inh0.496
Cyp1a2-sub0.452
Cyp2c19-inh0.758
Cyp2c19-sub0.077
Cl2.501
T120.031
H-ht0.727
Dili0.856
Roa0.028
Fdamdd0.932
Skinsen0.196
Ec0.003
Ei0.026
Respiratory0.187
Bcf1.256
Igc504.689
Lc505.503
Lc50dm6.267
Nr-ar0.58
Nr-ar-lbd0.004
Nr-ahr0.469
Nr-aromatase0.855
Nr-er0.192
Nr-er-lbd0.007
Nr-ppar-gamma0.368
Sr-are0.469
Sr-atad50.008
Sr-hse0.154
Sr-mmp0.441
Sr-p530.096
Vol402.608
Dense0.944
Flex0.421
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity1
Toxicophores1
Qed0.597
Synth2.529
Fsp30.304
Mce-1836
Natural product-likeness-1.349
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted