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Details of : 4-(3-Hydroxybutyl) Phenol
Canonical Smiles : Cc(Ccc1=Cc=C(C=C1)O)O
Inchi Key : Sfucgabqomyvjw-Uhfffaoysa-N
IUPAC : 4-(3-Hydroxybutyl)Phenol
Pubchem ID : 97790
Smiles : CC(O)CCc1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.1
Volume : 182.631
Density : 0.909
nHA : 2
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 1
TPSA : 40.46
logS : -0.971
logP: 1.5
logD7.4 : 1.298
ABSORPTION
Caco-2 Permeability : -4.318
MDCK Permeability : 0.0000164431
Pgp-inhibitor : 0
Pgp-substrate : 0.142
HIA : 0.011
F20% : 0.75
F30% : 0.982
DISTRIBUTION
PPB : 0.616616
VD : 2.108
BBB Penetration : 0.295
Fu : 0.337049
METABOLISM
CYP 1A2 inhibitor : 0.7
CYP 1A2 substrate : 0.774
CYP 2C19 inhibitor : 0.697
CYP 2C19 substrate : 0.549
CYP 2C9 inhibitor : 0.202
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.327
CYP 2D6 substrate : 0.855
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.358
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MEDICINAL CHEMISTRY
QED : 0.717
SAscore : 2.195
Fsp : 0.4
MCE-18 : 12
NPscore : 1.023
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.042
H-HT : 0.064
DILI : 0.028
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.082
Skin Sensitization : 0.563
Carcinogencity : 0.343
Eye Corrosion : 0.283
Eye Irritation : 0.977
Respiratory Toxicity : 0.032
Bioconcentration Factor : 0.701
IGC50 : 3.26
LC50FM : 2.973
LC50DM : 4.601
NR-AR : 0.012
NR-AR-LBD: 0.005
NR-AhR : 0.016
NR-Aromatase : 0.009
NR-ER : 0.531
NR-ER-LBD : 0.535
NR-PPAR-gamma : 0.03
SR-ARE : 0.04
SR-ATAD5 : 0.015
SR-HSE : 0.052
SR-MMP : 0.455
SR-p53 : 0.135
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.461
t1/2 : 0.86
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