Canonical Smiles : CC(=CCC(CO)C(=C)C)C
Inchi Key : CZVXBFUKBZRMKR-JTQLQIEISA-N
IUPAC : (2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol
Pubchem ID : 5464156
Smiles : C=C(C)C(CO)CC=C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 185.034
Density : 0.833
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 20.23
logS : -2.632
logP: 3.125
logD7.4 : 2.684
ABSORPTION
Caco-2 Permeability : -4.302
MDCK Permeability : 0.0000131449
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.761
F30% : 0.177
DISTRIBUTION
PPB : 0.74032
VD : 1.791
BBB Penetration : 0.993
Fu : 0.232581
METABOLISM
CYP 1A2 inhibitor : 0.337
CYP 1A2 substrate : 0.314
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.827
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.452
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.452
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.258
|
|
MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 3.461
Fsp : 0.6
MCE-18 : 3
NPscore : 3.121
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 : 0.016
H-HT : 0.876
DILI : 0.029
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.023
Skin Sensitization : 0.125
Carcinogencity : 0.423
Eye Corrosion : 0.215
Eye Irritation : 0.98
Respiratory Toxicity : 0.201
Bioconcentration Factor : 1.198
IGC50 : 1.895
LC50FM : 3.043
LC50DM : 5.658
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.005
NR-ER : 0.106
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.005
SR-HSE : 0.544
SR-MMP : 0.015
SR-p53 : 0.004
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 : 13.247
t1/2 : 0.504
|