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Plant Name |
Plant List having: 1H-Cyclopenta(1,3) cyclopropa (1,2) benzene | 1 | Blumea laciniata |
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Details of : 1H-Cyclopenta(1,3) cyclopropa (1,2) benzene
Canonical Smiles : CC1CCC(C2C13C2C(=C)CC3)C(C)C
Inchi Key : FSRZGYRCMPZNJF-MDKBLUTQSA-N
IUPAC : (7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane
Pubchem ID : 6432083
Smiles : C=C1CCC23C(C)CCC(C(C)C)C2C13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 5
TPSA : 0
logS : -5.567
logP: 4.547
logD7.4 : 4.398
ABSORPTION
Caco-2 Permeability : -4.502
MDCK Permeability : 0.0000220609
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.032
F30% : 0.425
DISTRIBUTION
PPB : 0.83632
VD : 0.994
BBB Penetration : 0.964
Fu : 0.0933641
METABOLISM
CYP 1A2 inhibitor : 0.309
CYP 1A2 substrate : 0.57
CYP 2C19 inhibitor : 0.135
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.349
CYP 2C9 substrate : 0.298
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.507
CYP 3A4 inhibitor : 0.209
CYP 3A4 substrate : 0.401
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 4.985
Fsp : 0.867
MCE-18 : 65.571
NPscore : 3.077
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.157
DILI : 0.211
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.605
FDAMDD : 0.324
Skin Sensitization : 0.027
Carcinogencity : 0.061
Eye Corrosion : 0.012
Eye Irritation : 0.239
Respiratory Toxicity : 0.538
Bioconcentration Factor : 3.338
IGC50 : 4.724
LC50FM : 5.249
LC50DM : 6.016
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.062
NR-ER-LBD : 0.707
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.004
SR-HSE : 0.245
SR-MMP : 0.31
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
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 : 15.308
t1/2 : 0.049
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