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Plant Name |
Plant List having: 3,4-Dihydro-4,7-Dimethyl-1-(2h)-Naphthalenone | 1 | Begonia palmata |
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Details of : 3,4-Dihydro-4,7-Dimethyl-1-(2h)-Naphthalenone
Canonical Smiles : CC1CCC(C2=CC(=CC=C12)C)=O
Inchi Key : SQESYXTWWGWCFK-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : Cc1ccc2c(c1)C(=O)CCC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.1
Volume : 197.24
Density : 0.883
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 1
TPSA : 17.07
logS : -4.048
logP: 3.246
logD7.4 : 3.168
ABSORPTION
Caco-2 Permeability : -4.541
MDCK Permeability : 0.000020083
Pgp-inhibitor : 0.42
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.011
F30% : 0.503
DISTRIBUTION
PPB : 0.903317
VD : 0.639
BBB Penetration : 0.98
Fu : 0.132497
METABOLISM
CYP 1A2 inhibitor : 0.868
CYP 1A2 substrate : 0.947
CYP 2C19 inhibitor : 0.758
CYP 2C19 substrate : 0.775
CYP 2C9 inhibitor : 0.484
CYP 2C9 substrate : 0.511
CYP 2D6 inhibitor : 0.237
CYP 2D6 substrate : 0.872
CYP 3A4 inhibitor : 0.188
CYP 3A4 substrate : 0.436
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MEDICINAL CHEMISTRY
QED : 0.59
SAscore : 2.635
Fsp : 0.417
MCE-18 : 36.882
NPscore : 0.817
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.138
DILI : 0.317
AMES Toxicity : 0.719
Rat Oral Acute Toxicity : 0.215
FDAMDD : 0.502
Skin Sensitization : 0.117
Carcinogencity : 0.709
Eye Corrosion : 0.032
Eye Irritation : 0.932
Respiratory Toxicity : 0.66
Bioconcentration Factor : 1.284
IGC50 : 4.035
LC50FM : 4.568
LC50DM : 4.749
NR-AR : 0.021
NR-AR-LBD: 0.004
NR-AhR : 0.19
NR-Aromatase : 0.017
NR-ER : 0.434
NR-ER-LBD : 0.078
NR-PPAR-gamma : 0.005
SR-ARE : 0.247
SR-ATAD5 : 0.055
SR-HSE : 0.063
SR-MMP : 0.064
SR-p53 : 0.051
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.092
t1/2 : 0.22
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