General Information
ZINC ID/ Molecule Name AM2201
Molecular Weight (Da) 359
SMILES FCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
Molecular Formula C24H22FNO
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name AM2201
Molar Refractivity 109.86
HBA 2
HBD 0
Rotatable Bonds 7
Heavy Atoms 27
LogP 6.59
Activity (Ki) in nM 58.884
Polar Surface Area (PSA) 22
Pharmacokinetic Properties
ZINC ID/ Molecule NameAM2201
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 binding1.19038057
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.21
Ilogp3.61
Xlogp35.94
Wlogp6.59
Mlogp4.29
Silicos-it log p6.28
Consensus log p5.34
Esol log s-5.87
Esol solubility (mg/ml)4.85E-04
Esol solubility (mol/l)1.35E-06
Esol classModerately
Ali log s-6.18
Ali solubility (mg/ml)2.39E-04
Ali solubility (mol/l)6.65E-07
Ali classPoorly sol
Silicos-it logsw-8.86
Silicos-it solubility (mg/ml)5.01E-07
Silicos-it solubility (mol/l)1.39E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.28
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility2.61
Pharmacokinetic Properties
Logs-7.032
Logd4.473
Logp6.005
F (20%)0.059
F (30%)0.42
Mdck1.31E-05
Ppb99.11%
Vdss1.368
Fu0.50%
Cyp1a2-inh0.754
Cyp1a2-sub0.211
Cyp2c19-inh0.65
Cyp2c19-sub0.06
Cl6.461
T120.012
H-ht0.514
Dili0.913
Roa0.711
Fdamdd0.849
Skinsen0.053
Ec0.003
Ei0.906
Respiratory0.814
Bcf2.215
Igc505.332
Lc506.335
Lc50dm6.731
Nr-ar0.168
Nr-ar-lbd0.008
Nr-ahr0.764
Nr-aromatase0.877
Nr-er0.78
Nr-er-lbd0.434
Nr-ppar-gamma0.007
Sr-are0.873
Sr-atad50.519
Sr-hse0.078
Sr-mmp0.823
Sr-p530.28
Vol388.924
Dense0.923
Flex0.318
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		5
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity1
Toxicophores3
Qed0.286
Synth2.171
Fsp30.208
Mce-1820
Natural product-likeness-1.012
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted