Canonical Smiles : Cc1(Cccc2(C1Ccc(=C)C2Ccc3=Ccoc3=O)C)Coc4C(C(C(C(O4)Co)O)O)O
Inchi Key : Ygcyrqkjywqxhg-Rdnqfmdvsa-N
IUPAC : 4-[2-[(1R,4As,5R,8As)-5,8A-Dimethyl-2-Methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethyl]-2H-Furan-5-One
Pubchem ID : 9848024
Smiles : C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCc1ccoc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 480.27
Volume : 486.439
Density : 0.987
nHA : 8
nHD : 5
nRot : 7
nRing : 4
Max Ring : 10
nHet: 8
fChar : 0
nRig : 23
Flexibility : 0.304
Stereo Centers : 9
TPSA : 132.75
logS : -3.25
logP: 2.271
logD7.4 : 2.869
ABSORPTION
Caco-2 Permeability : -5.512
MDCK Permeability : 0.0000079738
Pgp-inhibitor : 0.001
Pgp-substrate : 0.019
HIA : 0.804
F20% : 0.034
F30% : 0.034
DISTRIBUTION
PPB : 0.912472
VD : 1.204
BBB Penetration : 0.127
Fu : 0.0695442
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.158
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.157
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.275
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.281
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.084
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MEDICINAL CHEMISTRY
QED : 0.376
SAscore : 4.963
Fsp : 0.769
MCE-18 : 101.043
NPscore : 2.476
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.218
DILI : 0.03
AMES Toxicity : 0.087
Rat Oral Acute Toxicity : 0.567
FDAMDD : 0.052
Skin Sensitization : 0.028
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.874
Bioconcentration Factor : 0.986
IGC50 : 4.567
LC50FM : 5.804
LC50DM : 5.481
NR-AR : 0.415
NR-AR-LBD: 0.02
NR-AhR : 0.001
NR-Aromatase : 0.688
NR-ER : 0.145
NR-ER-LBD : 0.058
NR-PPAR-gamma : 0.091
SR-ARE : 0.259
SR-ATAD5 : 0.014
SR-HSE : 0.118
SR-MMP : 0.621
SR-p53 : 0.046
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 : 1
EXCRETION
CL : 1.859
t1/2 : 0.172
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