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Details of : cis-2-Penten-1-ol
Canonical Smiles : CCC=CCO
Inchi Key : BTSIZIIPFNVMHF-ARJAWSKDSA-N
IUPAC : (Z)-pent-2-en-1-ol
Pubchem ID : 5364919
Smiles : CCC=CCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 86.07
Volume : 101.19
Density : 0.851
nHA : 1
nHD : 1
nRot : 2
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 20.23
logS : -0.289
logP: 1.209
logD7.4 : 0.918
ABSORPTION
Caco-2 Permeability : -4.17
MDCK Permeability : 0.000451411
Pgp-inhibitor : 0
Pgp-substrate : 0.046
HIA : 0.004
F20% : 0.002
F30% : 0.902
DISTRIBUTION
PPB : 0.24944
VD : 0.802
BBB Penetration : 0.935
Fu : 0.726258
METABOLISM
CYP 1A2 inhibitor : 0.272
CYP 1A2 substrate : 0.434
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.582
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.649
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.379
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.193
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 2.78
Fsp : 0.6
MCE-18 : 0
NPscore : 2.605
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 : 0.01
H-HT : 0.018
DILI : 0.024
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.119
FDAMDD : 0.013
Skin Sensitization : 0.888
Carcinogencity : 0.153
Eye Corrosion : 0.919
Eye Irritation : 0.994
Respiratory Toxicity : 0.07
Bioconcentration Factor : 0.535
IGC50 : 1.736
LC50FM : 3.604
LC50DM : 2.581
NR-AR : 0.062
NR-AR-LBD: 0.004
NR-AhR : 0.016
NR-Aromatase : 0.005
NR-ER : 0.078
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.024
SR-ATAD5 : 0.006
SR-HSE : 0.05
SR-MMP : 0.007
SR-p53 : 0.003
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 : 8.751
t1/2 : 0.87
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