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Plant List having: Abieta-7,13-Diene | 1 | Vitex negundo |
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Details of : Abieta-7,13-Diene
Canonical Smiles : CC(C)C1=CC2=CCC3C(CCCC3(C2CC1)C)(C)C
Inchi Key : BBPXZLJCPUPNGH-CMKODMSKSA-N
IUPAC : (4aS,4bR,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
Pubchem ID : 443470
Smiles : CC(C)C1=CC2=CCC3C(C)(C)CCCC3(C)C2CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.25
Volume : 323.534
Density : 0.841
nHA : 0
nHD : 0
nRot : 1
nRing : 3
Max Ring : 14
nHet: 0
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 3
TPSA : 0
logS : -6.483
logP: 6.126
logD7.4 : 5.159
ABSORPTION
Caco-2 Permeability : -4.769
MDCK Permeability : 0.0000071385
Pgp-inhibitor : 0.978
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.552
F30% : 0.939
DISTRIBUTION
PPB : 0.98674
VD : 2.108
BBB Penetration : 0.227
Fu : 0.0159439
METABOLISM
CYP 1A2 inhibitor : 0.178
CYP 1A2 substrate : 0.713
CYP 2C19 inhibitor : 0.45
CYP 2C19 substrate : 0.953
CYP 2C9 inhibitor : 0.299
CYP 2C9 substrate : 0.628
CYP 2D6 inhibitor : 0.183
CYP 2D6 substrate : 0.513
CYP 3A4 inhibitor : 0.56
CYP 3A4 substrate : 0.601
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MEDICINAL CHEMISTRY
QED : 0.537
SAscore : 3.997
Fsp : 0.8
MCE-18 : 51.111
NPscore : 2.955
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 : 0.028
H-HT : 0.176
DILI : 0.016
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.899
Skin Sensitization : 0.808
Carcinogencity : 0.063
Eye Corrosion : 0.412
Eye Irritation : 0.924
Respiratory Toxicity : 0.907
Bioconcentration Factor : 3.353
IGC50 : 4.993
LC50FM : 6.188
LC50DM : 6.007
NR-AR : 0.017
NR-AR-LBD: 0.005
NR-AhR : 0.001
NR-Aromatase : 0.065
NR-ER : 0.183
NR-ER-LBD : 0.382
NR-PPAR-gamma : 0.006
SR-ARE : 0.101
SR-ATAD5 : 0.003
SR-HSE : 0.054
SR-MMP : 0.618
SR-p53 : 0.003
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 : 2.881
t1/2 : 0.067
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