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Details of : 5-(3,3-Dimethyl-2-Oxiranyl)-3-Methyl-1-Pentanol
Canonical Smiles : CC(CCC1C(O1)(C)C)CCO
Inchi Key : KCNJNSNPPWXJGM-UHFFFAOYSA-N
IUPAC : 5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
Pubchem ID : 98467
Smiles : CC(CCC1C(O1)(C)C)CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.15
Volume : 190.54
Density : 0.903
nHA : 2
nHD : 1
nRot : 5
nRing : 1
Max Ring : 3
nHet: 2
fChar : 0
nRig : 3
Flexibility : 1.667
Stereo Centers : 2
TPSA : 32.76
logS : -1.773
logP: 2.003
logD7.4 : 2.159
ABSORPTION
Caco-2 Permeability : -4.272
MDCK Permeability : 0.0000212019
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.014
F30% : 0.003
DISTRIBUTION
PPB : 0.585932
VD : 1.967
BBB Penetration : 0.91
Fu : 0.44521
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.274
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.812
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.413
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.388
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.237
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MEDICINAL CHEMISTRY
QED : 0.643
SAscore : 3.415
Fsp : 1
MCE-18 : 17.6
NPscore : 2.909
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 : 0.013
H-HT : 0.143
DILI : 0.055
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.054
Skin Sensitization : 0.564
Carcinogencity : 0.248
Eye Corrosion : 0.805
Eye Irritation : 0.926
Respiratory Toxicity : 0.283
Bioconcentration Factor : 0.763
IGC50 : 2.669
LC50FM : 2.808
LC50DM : 3.423
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.007
NR-ER : 0.187
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.004
SR-HSE : 0.013
SR-MMP : 0.058
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.626
t1/2 : 0.545
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