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Plant Name |
Plant List having: 2α,3β diacetoxy-18-hydroxyoleana-5,12-dien-28-oic acid | 1 | Vitex negundo |
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Details of : 2α,3β diacetoxy-18-hydroxyoleana-5,12-dien-28-oic acid
Canonical Smiles : CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
Inchi Key : VCNKUCWWHVTTBY-KQCVGMHHSA-N
IUPAC : (4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
Pubchem ID : 9548717
Smiles : CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.41
Volume : 484.654
Density : 0.851
nHA : 0
nHD : 0
nRot : 0
nRing : 5
Max Ring : 22
nHet: 0
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 8
TPSA : 0
logS : -7.395
logP: 9.162
logD7.4 : 6.527
ABSORPTION
Caco-2 Permeability : -5.19
MDCK Permeability : 0.00000497944
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.151
F20% : 0.142
F30% : 0.967
DISTRIBUTION
PPB : 0.986116
VD : 2.665
BBB Penetration : 0.282
Fu : 0.0203687
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.979
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.737
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.783
CYP 3A4 inhibitor : 0.158
CYP 3A4 substrate : 0.41
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MEDICINAL CHEMISTRY
QED : 0.372
SAscore : 4.489
Fsp : 1
MCE-18 : 101.133
NPscore : 2.753
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.06
H-HT : 0.123
DILI : 0.023
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.577
Skin Sensitization : 0.928
Carcinogencity : 0.008
Eye Corrosion : 0.007
Eye Irritation : 0.561
Respiratory Toxicity : 0.592
Bioconcentration Factor : 2.015
IGC50 : 5.563
LC50FM : 6.654
LC50DM : 6.603
NR-AR : 0.002
NR-AR-LBD: 0.017
NR-AhR : 0
NR-Aromatase : 0.262
NR-ER : 0.364
NR-ER-LBD : 0.456
NR-PPAR-gamma : 0.015
SR-ARE : 0.059
SR-ATAD5 : 0.001
SR-HSE : 0.176
SR-MMP : 0.149
SR-p53 : 0
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 : 11.899
t1/2 : 0.008
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