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Details of : 9,10-Cyclo-2,4-Menthanediol
Canonical Smiles : CC1CCC(CC1O)(C2CC2)O
Inchi Key : NTSNDVXMQVLQPO-UHFFFAOYSA-N
IUPAC : 1-cyclopropyl-4-methylcyclohexane-1,3-diol
Pubchem ID : 73815131
Smiles : CC1CCC(O)(C2CC2)CC1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 181.984
Density : 0.935
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 3
TPSA : 40.46
logS : -1.218
logP: 0.975
logD7.4 : 0.594
ABSORPTION
Caco-2 Permeability : -4.455
MDCK Permeability : 0.0000255314
Pgp-inhibitor : 0
Pgp-substrate : 0.081
HIA : 0.009
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.448994
VD : 1.725
BBB Penetration : 0.987
Fu : 0.481192
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.435
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.778
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.639
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.601
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.215
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MEDICINAL CHEMISTRY
QED : 0.623
SAscore : 3.903
Fsp : 1
MCE-18 : 34.8
NPscore : 3.06
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 : 0.025
H-HT : 0.26
DILI : 0.047
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.121
Skin Sensitization : 0.565
Carcinogencity : 0.063
Eye Corrosion : 0.012
Eye Irritation : 0.627
Respiratory Toxicity : 0.056
Bioconcentration Factor : 0.546
IGC50 : 2.153
LC50FM : 2.366
LC50DM : 4.802
NR-AR : 0.153
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.011
NR-ER : 0.099
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.006
SR-ARE : 0.033
SR-ATAD5 : 0.005
SR-HSE : 0.053
SR-MMP : 0.157
SR-p53 : 0.02
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 : 14.936
t1/2 : 0.337
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