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Plant List having: 2,3 dihydro -1,1-dimethyl 1H indene – 4 – carboxylic acid | 1 | Thunbergia gramndiflora |
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Details of : 2,3 dihydro -1,1-dimethyl 1H indene – 4 – carboxylic acid
Canonical Smiles : CC1(CCC2=C(C=CC=C21)C(=O)O)C
Inchi Key : NHAZMXHVOIDTCD-UHFFFAOYSA-N
IUPAC : 1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
Pubchem ID : 600258
Smiles : CC1(CCC2=C(C=CC=C21)C(=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.1
Volume : 206.03
Density : 0.923
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 37.3
logS : -3.388
logP: 3.785
logD7.4 : 2.531
ABSORPTION
Caco-2 Permeability : -4.735
MDCK Permeability : 0.0000301083
Pgp-inhibitor : 0.004
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.921599
VD : 0.237
BBB Penetration : 0.233
Fu : 0.090123
METABOLISM
CYP 1A2 inhibitor : 0.1
CYP 1A2 substrate : 0.745
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.092
CYP 2C9 inhibitor : 0.096
CYP 2C9 substrate : 0.223
CYP 2D6 inhibitor : 0.12
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.099
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MEDICINAL CHEMISTRY
QED : 0.739
SAscore : 2.209
Fsp : 0.417
MCE-18 : 30.588
NPscore : 1.007
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.074
H-HT : 0.327
DILI : 0.815
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.681
FDAMDD : 0.022
Skin Sensitization : 0.091
Carcinogencity : 0.05
Eye Corrosion : 0.018
Eye Irritation : 0.928
Respiratory Toxicity : 0.727
Bioconcentration Factor : 0.274
IGC50 : 2.487
LC50FM : 3.163
LC50DM : 3.636
NR-AR : 0.452
NR-AR-LBD: 0.005
NR-AhR : 0.087
NR-Aromatase : 0.016
NR-ER : 0.141
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.723
SR-ARE : 0.101
SR-ATAD5 : 0.008
SR-HSE : 0.355
SR-MMP : 0.168
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.084
t1/2 : 0.631
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