Canonical Smiles : CC1=CC2=C(C=C1O)C(C(=O)C=C2C(C)C)(C)O
Inchi Key : JLCJSBOHWRDWQW-OAHLLOKOSA-N
IUPAC : (1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one
Pubchem ID : 170551
Smiles : CC1=CC2=C(C=C1O)C(C(=O)C=C2C(C)C)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.13
Volume : 264.072
Density : 0.932
nHA : 3
nHD : 2
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 1
TPSA : 57.53
logS : -2.955
logP: 2.698
logD7.4 : 2.41
ABSORPTION
Caco-2 Permeability : -4.796
MDCK Permeability : 0.000015317
Pgp-inhibitor : 0.199
Pgp-substrate : 0.963
HIA : 0.008
F20% : 0.377
F30% : 0.025
DISTRIBUTION
PPB : 0.680635
VD : 1.306
BBB Penetration : 0.825
Fu : 0.284766
METABOLISM
CYP 1A2 inhibitor : 0.746
CYP 1A2 substrate : 0.438
CYP 2C19 inhibitor : 0.197
CYP 2C19 substrate : 0.805
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.716
CYP 2D6 inhibitor : 0.139
CYP 2D6 substrate : 0.242
CYP 3A4 inhibitor : 0.114
CYP 3A4 substrate : 0.813
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MEDICINAL CHEMISTRY
QED : 0.74
SAscore : 3.685
Fsp : 0.4
MCE-18 : 51.048
NPscore : 1.779
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.11
DILI : 0.658
AMES Toxicity : 0.459
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.703
Skin Sensitization : 0.877
Carcinogencity : 0.441
Eye Corrosion : 0.009
Eye Irritation : 0.325
Respiratory Toxicity : 0.905
Bioconcentration Factor : 0.526
IGC50 : 3.505
LC50FM : 4.142
LC50DM : 4.46
NR-AR : 0.282
NR-AR-LBD: 0.057
NR-AhR : 0.595
NR-Aromatase : 0.158
NR-ER : 0.33
NR-ER-LBD : 0.386
NR-PPAR-gamma : 0.005
SR-ARE : 0.358
SR-ATAD5 : 0.035
SR-HSE : 0.053
SR-MMP : 0.756
SR-p53 : 0.744
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.171
t1/2 : 0.873
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