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Details of : Trans-2-Hepten-1-Ol
Canonical Smiles : CCCCC=CCO
Inchi Key : ASFYPVGAALGVNR-AATRIKPKSA-N
IUPAC : (E)-hept-2-en-1-ol
Pubchem ID : 5318017
Smiles : CCCCC=CCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 114.1
Volume : 135.782
Density : 0.84
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 0
TPSA : 20.23
logS : -1.366
logP: 2.239
logD7.4 : 1.823
ABSORPTION
Caco-2 Permeability : -4.134
MDCK Permeability : 0.0000745082
Pgp-inhibitor : 0
Pgp-substrate : 0.101
HIA : 0.004
F20% : 0.003
F30% : 0.948
DISTRIBUTION
PPB : 0.733761
VD : 0.894
BBB Penetration : 0.963
Fu : 0.372464
METABOLISM
CYP 1A2 inhibitor : 0.63
CYP 1A2 substrate : 0.516
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.307
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.814
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.286
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.135
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 2.414
Fsp : 0.714
MCE-18 : 0
NPscore : 2.526
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.016
DILI : 0.025
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.016
Skin Sensitization : 0.941
Carcinogencity : 0.155
Eye Corrosion : 0.939
Eye Irritation : 0.99
Respiratory Toxicity : 0.12
Bioconcentration Factor : 0.727
IGC50 : 2.84
LC50FM : 3.795
LC50DM : 3.028
NR-AR : 0.051
NR-AR-LBD: 0.003
NR-AhR : 0.015
NR-Aromatase : 0.011
NR-ER : 0.071
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.03
SR-ATAD5 : 0.005
SR-HSE : 0.302
SR-MMP : 0.016
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.935
t1/2 : 0.84
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