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Plant Name |
Plant List having: Spirovetiva-1(10),3,11,Trien-2-One | 1 | Dioscorea sp. |
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Details of : Spirovetiva-1(10),3,11,Trien-2-One
Canonical Smiles : CC1=CC(=O)C=C(C12CC[C@H](C2)C(=C)C)C
Inchi Key : JZRJXZHBHSDLDS-CYBMUJFWSA-N
IUPAC :
Pubchem ID : 11195296
Smiles : CC1=CC(=O)C=C(C12CC[C@H](C2)C(=C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 249.128
Density : 0.868
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 1
TPSA : 17.07
logS : -3.73
logP: 3.294
logD7.4 : 2.655
ABSORPTION
Caco-2 Permeability : -4.736
MDCK Permeability : 0.0000269106
Pgp-inhibitor : 0.976
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.013
F30% : 0.002
DISTRIBUTION
PPB : 0.942163
VD : 2.668
BBB Penetration : 0.038
Fu : 0.0408608
METABOLISM
CYP 1A2 inhibitor : 0.139
CYP 1A2 substrate : 0.869
CYP 2C19 inhibitor : 0.564
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.224
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.486
CYP 2D6 substrate : 0.69
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.499
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MEDICINAL CHEMISTRY
QED : 0.609
SAscore : 4.212
Fsp : 0.533
MCE-18 : 48.087
NPscore : 1.738
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.604
DILI : 0.022
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.856
FDAMDD : 0.806
Skin Sensitization : 0.187
Carcinogencity : 0.866
Eye Corrosion : 0.513
Eye Irritation : 0.891
Respiratory Toxicity : 0.97
Bioconcentration Factor : 1.84
IGC50 : 3.279
LC50FM : 4.32
LC50DM : 4.743
NR-AR : 0.654
NR-AR-LBD: 0.826
NR-AhR : 0.03
NR-Aromatase : 0.756
NR-ER : 0.525
NR-ER-LBD : 0.441
NR-PPAR-gamma : 0.14
SR-ARE : 0.359
SR-ATAD5 : 0.027
SR-HSE : 0.307
SR-MMP : 0.141
SR-p53 : 0.574
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.433
t1/2 : 0.792
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