Canonical Smiles : CCCCCCC1CC1CC(=O)O
Inchi Key : DSMAUFFXECFFMC-ZJUUUORDSA-N
IUPAC : 2-[(1S,2R)-2-hexylcyclopropyl]acetic acid
Pubchem ID : 11206201
Smiles : CCCCCCC1CC1CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.15
Volume : 205.2
Density : 0.897
nHA : 2
nHD : 1
nRot : 7
nRing : 1
Max Ring : 3
nHet: 2
fChar : 0
nRig : 4
Flexibility : 1.75
Stereo Centers : 2
TPSA : 37.3
logS : -3.171
logP: 3.537
logD7.4 : 2.29
ABSORPTION
Caco-2 Permeability : -4.629
MDCK Permeability : 0.0000231699
Pgp-inhibitor : 0.017
Pgp-substrate : 0
HIA : 0.006
F20% : 0.032
F30% : 0.148
DISTRIBUTION
PPB : 0.93437
VD : 0.288
BBB Penetration : 0.494
Fu : 0.0481835
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.753
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.831
CYP 2C9 inhibitor : 0.118
CYP 2C9 substrate : 0.973
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.177
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.087
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 2.951
Fsp : 0.909
MCE-18 : 13.714
NPscore : 1.623
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.194
DILI : 0.158
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.059
Skin Sensitization : 0.656
Carcinogencity : 0.213
Eye Corrosion : 0.983
Eye Irritation : 0.99
Respiratory Toxicity : 0.742
Bioconcentration Factor : 0.417
IGC50 : 3.464
LC50FM : 3.546
LC50DM : 3.834
NR-AR : 0.282
NR-AR-LBD: 0.004
NR-AhR : 0.008
NR-Aromatase : 0.008
NR-ER : 0.108
NR-ER-LBD : 0.187
NR-PPAR-gamma : 0.773
SR-ARE : 0.047
SR-ATAD5 : 0.006
SR-HSE : 0.166
SR-MMP : 0.054
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.821
t1/2 : 0.801
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