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Details of : 2-Octylcyclopropene-1-Heptanol
Canonical Smiles : CCCCCCCCC1=C(C1)CCCCCCCO
Inchi Key : MWSVYTXIAIUBMP-UHFFFAOYSA-N
IUPAC : 7-(2-octylcyclopropen-1-yl)heptan-1-ol
Pubchem ID : 534620
Smiles : CCCCCCCCC1=C(C1)CCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.26
Volume : 317.482
Density : 0.839
nHA : 1
nHD : 1
nRot : 14
nRing : 1
Max Ring : 3
nHet: 1
fChar : 0
nRig : 3
Flexibility : 4.667
Stereo Centers : 0
TPSA : 20.23
logS : -5.405
logP: 6.259
logD7.4 : 4.381
ABSORPTION
Caco-2 Permeability : -4.703
MDCK Permeability : 0.0000159606
Pgp-inhibitor : 0.134
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.319
F30% : 0.167
DISTRIBUTION
PPB : 0.970347
VD : 3.57
BBB Penetration : 0.147
Fu : 0.0123782
METABOLISM
CYP 1A2 inhibitor : 0.377
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.344
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.201
CYP 2C9 substrate : 0.893
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.058
CYP 3A4 inhibitor : 0.341
CYP 3A4 substrate : 0.064
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MEDICINAL CHEMISTRY
QED : 0.312
SAscore : 2.432
Fsp : 0.889
MCE-18 : 5.294
NPscore : 0.84
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.085
H-HT : 0.015
DILI : 0.304
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.011
Skin Sensitization : 0.95
Carcinogencity : 0.067
Eye Corrosion : 0.92
Eye Irritation : 0.908
Respiratory Toxicity : 0.141
Bioconcentration Factor : 2.64
IGC50 : 5.215
LC50FM : 5.902
LC50DM : 4.337
NR-AR : 0.02
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.009
NR-ER : 0.195
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.92
SR-ARE : 0.078
SR-ATAD5 : 0.001
SR-HSE : 0.128
SR-MMP : 0.054
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
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 : 6.619
t1/2 : 0.185
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