Canonical Smiles : Cc(=O)Oc1C2Ccc3C1(Cc(C4(C(C3(C)O)Cc(C4(C)C)O)O)O)Cc2(C)O
Inchi Key : Nxcybyjxcjwmry-Vgbbezpxsa-N
IUPAC : [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-Pentahydroxy-5,5,9,14-Tetramethyl-16-Tetracyclo[11.2.1.01,10.04,8]Hexadecanyl] Acetate
Pubchem ID : 9548612
Smiles : CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.25
Volume : 413.737
Density : 0.996
nHA : 7
nHD : 5
nRot : 2
nRing : 4
Max Ring : 15
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 10
TPSA : 127.45
logS : -2.745
logP: 1.027
logD7.4 : -0.15
ABSORPTION
Caco-2 Permeability : -5.078
MDCK Permeability : 0.000176498
Pgp-inhibitor : 0.064
Pgp-substrate : 0.467
HIA : 0.908
F20% : 0.089
F30% : 0.03
DISTRIBUTION
PPB : 0.22321
VD : 1.092
BBB Penetration : 0.77
Fu : 0.55608
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.564
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.195
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.123
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MEDICINAL CHEMISTRY
QED : 0.402
SAscore : 6.207
Fsp : 0.955
MCE-18 : 127.302
NPscore : 3.096
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 : 0.028
H-HT : 0.377
DILI : 0.045
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.63
FDAMDD : 0.632
Skin Sensitization : 0.016
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.156
Bioconcentration Factor : 0.363
IGC50 : 2.206
LC50FM : 2.752
LC50DM : 4.8
NR-AR : 0.568
NR-AR-LBD: 0.072
NR-AhR : 0.005
NR-Aromatase : 0.21
NR-ER : 0.095
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.092
SR-ARE : 0.134
SR-ATAD5 : 0.054
SR-HSE : 0.417
SR-MMP : 0.932
SR-p53 : 0.56
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 : 1.989
t1/2 : 0.133
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