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Plant Name |
Plant List having: 1,1,4-Trimethylcyclohepta-2,4-Dien-6-One | 1 | Begonia palmata |
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Details of : 1,1,4-Trimethylcyclohepta-2,4-Dien-6-One
Canonical Smiles : CC1=CC(=O)CC(C=C1)(C)C
Inchi Key : ZANCPCGYQSRSLK-UHFFFAOYSA-N
IUPAC : 3,6,6-trimethylcyclohepta-2,4-dien-1-one
Pubchem ID : 14314225
Smiles : CC1=CC(=O)CC(C)(C)C=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 7
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : -2.452
logP: 2.78
logD7.4 : 2.063
ABSORPTION
Caco-2 Permeability : -4.51
MDCK Permeability : 0.0000356314
Pgp-inhibitor : 0.187
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.83754
VD : 1.04
BBB Penetration : 0.555
Fu : 0.241574
METABOLISM
CYP 1A2 inhibitor : 0.274
CYP 1A2 substrate : 0.783
CYP 2C19 inhibitor : 0.722
CYP 2C19 substrate : 0.875
CYP 2C9 inhibitor : 0.212
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.354
CYP 2D6 substrate : 0.86
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.381
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 3.213
Fsp : 0.5
MCE-18 : 10.133
NPscore : 2.331
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 : 0.016
H-HT : 0.516
DILI : 0.101
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.501
FDAMDD : 0.828
Skin Sensitization : 0.949
Carcinogencity : 0.823
Eye Corrosion : 0.639
Eye Irritation : 0.962
Respiratory Toxicity : 0.841
Bioconcentration Factor : 0.842
IGC50 : 2.931
LC50FM : 3.873
LC50DM : 3.849
NR-AR : 0.025
NR-AR-LBD: 0.012
NR-AhR : 0.006
NR-Aromatase : 0.019
NR-ER : 0.084
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.025
SR-ARE : 0.163
SR-ATAD5 : 0.011
SR-HSE : 0.229
SR-MMP : 0.024
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.882
t1/2 : 0.826
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