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Details of : 2,10-Pinanediol
Canonical Smiles : Cc1(C2Ccc(C1C2)(Co)O)C
Inchi Key : Vxxakgmrluxfqh-Uhfffaoysa-N
IUPAC : 2-(Hydroxymethyl)-6,6-Dimethylbicyclo[3.1.1]Heptan-2-Ol
Pubchem ID : 13523787
Smiles : CC1(C)C2CCC(O)(CO)C1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 181.984
Density : 0.935
nHA : 2
nHD : 2
nRot : 1
nRing : 3
Max Ring : 0
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 3
TPSA : 40.46
logS : -1.521
logP: 1.724
logD7.4 : 1.093
ABSORPTION
Caco-2 Permeability : -4.435
MDCK Permeability : 0.0000246052
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.407029
VD : 1.217
BBB Penetration : 0.996
Fu : 0.604697
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.282
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.332
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.493
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.19
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 4.63
Fsp : 1
MCE-18 : 37.8
NPscore : 3.111
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 : 0.049
DILI : 0.024
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.202
Skin Sensitization : 0.115
Carcinogencity : 0.035
Eye Corrosion : 0.089
Eye Irritation : 0.959
Respiratory Toxicity : 0.687
Bioconcentration Factor : 0.889
IGC50 : 3.589
LC50FM : 4.085
LC50DM : 4.412
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.027
NR-ER : 0.089
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.007
SR-ARE : 0.031
SR-ATAD5 : 0.006
SR-HSE : 0.049
SR-MMP : 0.146
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 : 11.618
t1/2 : 0.414
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