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Plant Name |
Plant List having: Spirovetiva-1(10),11,Dien-2-One | 1 | Dioscorea sp. |
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Details of : Spirovetiva-1(10),11,Dien-2-One
Canonical Smiles : Cc1Cc(C=C(C12Ccc(C2)C(=C)C)C)O
Inchi Key : Qrpwlskproedah-Kbupbqiosa-N
IUPAC : (3R,5S,6R,8S)-6,10-Dimethyl-3-Prop-1-En-2-Ylspiro[4.5]Dec-9-En-8-Ol
Pubchem ID : 50909827
Smiles : C=C(C)C1CCC2(C1)C(C)=CC(O)CC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 4
TPSA : 20.23
logS : -3.752
logP: 3.669
logD7.4 : 3.579
ABSORPTION
Caco-2 Permeability : -4.419
MDCK Permeability : 0.0000199213
Pgp-inhibitor : 0.001
Pgp-substrate : 0.007
HIA : 0.008
F20% : 0.447
F30% : 0.014
DISTRIBUTION
PPB : 0.80944
VD : 1.392
BBB Penetration : 0.973
Fu : 0.137565
METABOLISM
CYP 1A2 inhibitor : 0.08
CYP 1A2 substrate : 0.786
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.658
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.407
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MEDICINAL CHEMISTRY
QED : 0.668
SAscore : 4.819
Fsp : 0.733
MCE-18 : 50.615
NPscore : 2.808
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.447
DILI : 0.044
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.1
FDAMDD : 0.445
Skin Sensitization : 0.058
Carcinogencity : 0.484
Eye Corrosion : 0.004
Eye Irritation : 0.081
Respiratory Toxicity : 0.814
Bioconcentration Factor : 2.449
IGC50 : 2.998
LC50FM : 3.775
LC50DM : 5.854
NR-AR : 0.147
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.028
NR-ER : 0.092
NR-ER-LBD : 0.443
NR-PPAR-gamma : 0.01
SR-ARE : 0.033
SR-ATAD5 : 0.006
SR-HSE : 0.12
SR-MMP : 0.535
SR-p53 : 0.013
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 : 10.998
t1/2 : 0.157
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