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Plant List having: (6aS,6bS,12aR)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-octadecahydro-1H-picen-5-one | 1 | Albizia lebbeck |
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Details of : (6aS,6bS,12aR)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-octadecahydro-1H-picen-5-one
Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : MIJYXULNPSFWEK-YOQSOQNOSA-N
IUPAC : (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 11655458
Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.36
Volume : 505.751
Density : 0.902
nHA : 3
nHD : 2
nRot : 1
nRing : 5
Max Ring : 22
nHet: 3
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 8
TPSA : 57.53
logS : -4.086
logP: 6.486
logD7.4 : 5.381
ABSORPTION
Caco-2 Permeability : -5.3
MDCK Permeability : 0.0000121265
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.022
F20% : 0.007
F30% : 0.461
DISTRIBUTION
PPB : 0.986319
VD : 0.896
BBB Penetration : 0.694
Fu : 0.0348322
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.344
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.941
CYP 2C9 inhibitor : 0.127
CYP 2C9 substrate : 0.854
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.538
CYP 3A4 inhibitor : 0.125
CYP 3A4 substrate : 0.228
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MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 4.589
Fsp : 0.9
MCE-18 : 105.368
NPscore : 3.272
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 : 0.001
H-HT : 0.269
DILI : 0.007
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.618
Skin Sensitization : 0.014
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.26
Respiratory Toxicity : 0.969
Bioconcentration Factor : 2.825
IGC50 : 5.073
LC50FM : 5.991
LC50DM : 6.175
NR-AR : 0.021
NR-AR-LBD: 0.025
NR-AhR : 0
NR-Aromatase : 0.709
NR-ER : 0.183
NR-ER-LBD : 0.612
NR-PPAR-gamma : 0.969
SR-ARE : 0.474
SR-ATAD5 : 0.005
SR-HSE : 0.279
SR-MMP : 0.963
SR-p53 : 0.114
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 : 2.248
t1/2 : 0.018
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