Canonical Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O
Inchi Key : PUOQHFWXBKTHST-CWGXONTESA-N
IUPAC : (4aS,6aR,6bR,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
Pubchem ID : 146156307
Smiles : CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 632.39
Volume : 651.076
Density : 0.971
nHA : 9
nHD : 5
nRot : 4
nRing : 6
Max Ring : 22
nHet: 9
fChar : 0
nRig : 34
Flexibility : 0.118
Stereo Centers : 15
TPSA : 153.75
logS : -3.868
logP: 4.102
logD7.4 : 4.484
ABSORPTION
Caco-2 Permeability : -5.923
MDCK Permeability : 0.0000240618
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.596
F20% : 0.013
F30% : 0.071
DISTRIBUTION
PPB : 0.982375
VD : 0.489
BBB Penetration : 0.164
Fu : 0.0251302
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.508
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.593
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.108
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.094
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MEDICINAL CHEMISTRY
QED : 0.213
SAscore : 5.385
Fsp : 0.889
MCE-18 : 128.559
NPscore : 2.925
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
H-HT : 0.18
DILI : 0.015
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0.322
FDAMDD : 0.097
Skin Sensitization : 0.002
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.399
IGC50 : 4.617
LC50FM : 5.545
LC50DM : 5.642
NR-AR : 0.005
NR-AR-LBD: 0.018
NR-AhR : 0.002
NR-Aromatase : 0.87
NR-ER : 0.117
NR-ER-LBD : 0.518
NR-PPAR-gamma : 0.95
SR-ARE : 0.427
SR-ATAD5 : 0.022
SR-HSE : 0.521
SR-MMP : 0.929
SR-p53 : 0.906
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.611
t1/2 : 0.021
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