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Details of : p-Mentha-1,5-dien-8-ol
Canonical Smiles : CC1=CCC(C=C1)C(C)(C)O
Inchi Key : FQEXRDMYDXBXEO-UHFFFAOYSA-N
IUPAC : 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-ol
Pubchem ID : 519323
Smiles : CC1=CCC(C(C)(C)O)C=C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 20.23
logS : -1.07
logP: 2.259
logD7.4 : 1.424
ABSORPTION
Caco-2 Permeability : -4.293
MDCK Permeability : 0.000027014
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.008
F20% : 0.003
F30% : 0.006
DISTRIBUTION
PPB : 0.792877
VD : 1.179
BBB Penetration : 0.993
Fu : 0.259759
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.131
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.877
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.43
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.678
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.34
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MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 3.731
Fsp : 0.6
MCE-18 : 18
NPscore : 2.774
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 : 0.724
DILI : 0.01
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.936
Skin Sensitization : 0.936
Carcinogencity : 0.629
Eye Corrosion : 0.047
Eye Irritation : 0.945
Respiratory Toxicity : 0.636
Bioconcentration Factor : 0.548
IGC50 : 2.257
LC50FM : 3.264
LC50DM : 3.56
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.011
NR-Aromatase : 0.005
NR-ER : 0.117
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.002
SR-ARE : 0.063
SR-ATAD5 : 0.005
SR-HSE : 0.029
SR-MMP : 0.084
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 : 7.718
t1/2 : 0.774
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