Canonical Smiles : CCCCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O
Inchi Key : DXRKLUVKXMAMOV-UHFFFAOYSA-N
IUPAC : 3-heptadecylbenzene-1,2-diol
Pubchem ID : 119222
Smiles : CCCCCCCCCCCCCCCCCc1cccc(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 348.3
Volume : 407.479
Density : 0.855
nHA : 2
nHD : 2
nRot : 16
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 2.667
Stereo Centers : 0
TPSA : 40.46
logS : -4.612
logP: 8.882
logD7.4 : 4.437
ABSORPTION
Caco-2 Permeability : -5.019
MDCK Permeability : 0.00000907618
Pgp-inhibitor : 0.024
Pgp-substrate : 0
HIA : 0.004
F20% : 0.906
F30% : 0.999
DISTRIBUTION
PPB : 0.998002
VD : 5.979
BBB Penetration : 0.019
Fu : 0.00618574
METABOLISM
CYP 1A2 inhibitor : 0.192
CYP 1A2 substrate : 0.175
CYP 2C19 inhibitor : 0.468
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.084
CYP 2C9 substrate : 0.968
CYP 2D6 inhibitor : 0.641
CYP 2D6 substrate : 0.251
CYP 3A4 inhibitor : 0.211
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.24
SAscore : 2.047
Fsp : 0.739
MCE-18 : 6
NPscore : 0.529
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.096
H-HT : 0.007
DILI : 0.042
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.031
Skin Sensitization : 0.969
Carcinogencity : 0.035
Eye Corrosion : 0.95
Eye Irritation : 0.971
Respiratory Toxicity : 0.713
Bioconcentration Factor : 1.607
IGC50 : 6.065
LC50FM : 6.016
LC50DM : 6.099
NR-AR : 0.02
NR-AR-LBD: 0.004
NR-AhR : 0.191
NR-Aromatase : 0.423
NR-ER : 0.514
NR-ER-LBD : 0.444
NR-PPAR-gamma : 0.984
SR-ARE : 0.82
SR-ATAD5 : 0.005
SR-HSE : 0.909
SR-MMP : 0.984
SR-p53 : 0.224
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.591
t1/2 : 0.297
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