|
Details of : m-Cymen-8-ol
Canonical Smiles : CC1=CC(=CC=C1)C(C)(C)O
Inchi Key : NARIBLVZTLPQJB-UHFFFAOYSA-N
IUPAC : 2-(3-methylphenyl)propan-2-ol
Pubchem ID : 255195
Smiles : CC1=CC(=CC=C1)C(C)(C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 20.23
logS : -1.751
logP: 2.284
logD7.4 : 2.21
ABSORPTION
Caco-2 Permeability : -4.224
MDCK Permeability : 0.0000231345
Pgp-inhibitor : 0.003
Pgp-substrate : 0.011
HIA : 0.004
F20% : 0.072
F30% : 0.038
DISTRIBUTION
PPB : 0.695993
VD : 2.348
BBB Penetration : 0.894
Fu : 0.385808
METABOLISM
CYP 1A2 inhibitor : 0.626
CYP 1A2 substrate : 0.675
CYP 2C19 inhibitor : 0.394
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.405
CYP 2D6 inhibitor : 0.303
CYP 2D6 substrate : 0.596
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.394
|
|
MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 1.822
Fsp : 0.4
MCE-18 : 8
NPscore : -0.153
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 : 0.034
H-HT : 0.031
DILI : 0.054
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.038
Skin Sensitization : 0.141
Carcinogencity : 0.296
Eye Corrosion : 0.281
Eye Irritation : 0.984
Respiratory Toxicity : 0.013
Bioconcentration Factor : 0.779
IGC50 : 2.96
LC50FM : 2.921
LC50DM : 2.3
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.006
NR-ER : 0.193
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.023
SR-ATAD5 : 0.004
SR-HSE : 0.004
SR-MMP : 0.021
SR-p53 : 0.002
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 : 6.815
t1/2 : 0.628
|
|