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Details of : Dihydro-Limonene-10-Ol
Canonical Smiles : Cc1=Ccc(Cc1)C(=C)Co
Inchi Key : Uimaeymkymncgw-Jtqlqieisa-N
IUPAC : 2-[(1R)-4-Methylcyclohex-3-En-1-Yl]Prop-2-En-1-Ol
Pubchem ID : 11019061
Smiles : C=C(CO)C1CC=C(C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 1
TPSA : 20.23
logS : -2.355
logP: 2.586
logD7.4 : 2.356
ABSORPTION
Caco-2 Permeability : -4.292
MDCK Permeability : 0.0000126049
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.882
F30% : 0.98
DISTRIBUTION
PPB : 0.676512
VD : 1.442
BBB Penetration : 0.999
Fu : 0.315527
METABOLISM
CYP 1A2 inhibitor : 0.368
CYP 1A2 substrate : 0.2
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.385
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.207
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.599
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.248
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MEDICINAL CHEMISTRY
QED : 0.602
SAscore : 3.57
Fsp : 0.6
MCE-18 : 15
NPscore : 2.834
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 : 0.342
DILI : 0.118
AMES Toxicity : 0.305
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.33
Skin Sensitization : 0.63
Carcinogencity : 0.931
Eye Corrosion : 0.707
Eye Irritation : 0.986
Respiratory Toxicity : 0.716
Bioconcentration Factor : 0.848
IGC50 : 2.334
LC50FM : 3.608
LC50DM : 4.803
NR-AR : 0.133
NR-AR-LBD: 0.004
NR-AhR : 0.012
NR-Aromatase : 0.012
NR-ER : 0.119
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.004
SR-ARE : 0.027
SR-ATAD5 : 0.008
SR-HSE : 0.025
SR-MMP : 0.015
SR-p53 : 0.004
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 : 9.718
t1/2 : 0.74
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