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Details of : P-Mentha-1-En-9-Yl-Acetate
Canonical Smiles : Cc1=Ccc(Cc1)C(C)Coc(=O)C
Inchi Key : Quhixsumnsrnnp-Uhfffaoysa-N
IUPAC : 2-(4-Methylcyclohex-3-En-1-Yl)Propyl Acetate
Pubchem ID : 527144
Smiles : CC(=O)OCC(C)C1CC=C(C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 219.859
Density : 0.892
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 2
TPSA : 26.3
logS : -3.278
logP: 3.686
logD7.4 : 3.014
ABSORPTION
Caco-2 Permeability : -4.39
MDCK Permeability : 0.0000236248
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.262
F30% : 0.031
DISTRIBUTION
PPB : 0.909469
VD : 1.782
BBB Penetration : 0.931
Fu : 0.108576
METABOLISM
CYP 1A2 inhibitor : 0.611
CYP 1A2 substrate : 0.134
CYP 2C19 inhibitor : 0.115
CYP 2C19 substrate : 0.782
CYP 2C9 inhibitor : 0.069
CYP 2C9 substrate : 0.416
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.375
CYP 3A4 inhibitor : 0.121
CYP 3A4 substrate : 0.285
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MEDICINAL CHEMISTRY
QED : 0.512
SAscore : 3.437
Fsp : 0.75
MCE-18 : 16.667
NPscore : 2.177
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 : 0.011
H-HT : 0.184
DILI : 0.522
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.085
Skin Sensitization : 0.921
Carcinogencity : 0.787
Eye Corrosion : 0.453
Eye Irritation : 0.876
Respiratory Toxicity : 0.058
Bioconcentration Factor : 0.985
IGC50 : 2.685
LC50FM : 3.586
LC50DM : 4.997
NR-AR : 0.163
NR-AR-LBD: 0.005
NR-AhR : 0.015
NR-Aromatase : 0.004
NR-ER : 0.084
NR-ER-LBD : 0.281
NR-PPAR-gamma : 0.003
SR-ARE : 0.03
SR-ATAD5 : 0.005
SR-HSE : 0.3
SR-MMP : 0.022
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
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 : 6.745
t1/2 : 0.623
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