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Plant List having: 10,11-dihydroxy-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 | 1 | Callicarpa macrophylla | | 2 | Psidium guajava |
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Details of : 10,11-dihydroxy-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
Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : MDZKJHQSJHYOHJ-DMHJTJTCSA-N
IUPAC : (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 : 9934519
Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 9
TPSA : 77.76
logS : -3.766
logP: 5.667
logD7.4 : 5.194
ABSORPTION
Caco-2 Permeability : -5.331
MDCK Permeability : 0.0000157292
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.029
F20% : 0.006
F30% : 0.158
DISTRIBUTION
PPB : 0.982182
VD : 0.802
BBB Penetration : 0.736
Fu : 0.0438914
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.357
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.919
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.328
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.193
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MEDICINAL CHEMISTRY
QED : 0.397
SAscore : 4.785
Fsp : 0.9
MCE-18 : 108.07
NPscore : 3.304
Lipinski Rule : Accepted
Pfizer Rule : Accepted
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 : 0.258
DILI : 0.012
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.401
Skin Sensitization : 0.009
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.035
Respiratory Toxicity : 0.957
Bioconcentration Factor : 1.144
IGC50 : 4.837
LC50FM : 5.554
LC50DM : 5.948
NR-AR : 0.026
NR-AR-LBD: 0.014
NR-AhR : 0
NR-Aromatase : 0.803
NR-ER : 0.111
NR-ER-LBD : 0.33
NR-PPAR-gamma : 0.94
SR-ARE : 0.424
SR-ATAD5 : 0.006
SR-HSE : 0.272
SR-MMP : 0.961
SR-p53 : 0.101
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 : 1.487
t1/2 : 0.023
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