Canonical Smiles : CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1O)O3)C)O)O)OC(=O)C)C
Inchi Key : JFZZVNOEGLOJCR-UHFFFAOYSA-N
IUPAC : (8,9,13-trihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl) acetate
Pubchem ID : 536571
Smiles : CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1O)O3)C)O)O)OC(=O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.21
Volume : 408.465
Density : 0.999
nHA : 7
nHD : 3
nRot : 2
nRing : 4
Max Ring : 13
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 10
TPSA : 116.59
logS : -3.645
logP: 2.077
logD7.4 : 1.76
ABSORPTION
Caco-2 Permeability : -5.161
MDCK Permeability : 0.0000990086
Pgp-inhibitor : 0.003
Pgp-substrate : 0.986
HIA : 0.841
F20% : 0.02
F30% : 0.876
DISTRIBUTION
PPB : 0.689553
VD : 1.374
BBB Penetration : 0.564
Fu : 0.344954
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.121
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.86
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.074
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.147
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.639
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MEDICINAL CHEMISTRY
QED : 0.336
SAscore : 5.796
Fsp : 0.818
MCE-18 : 83.2
NPscore : 3.391
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 : 0.012
H-HT : 0.342
DILI : 0.883
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.993
FDAMDD : 0.033
Skin Sensitization : 0.021
Carcinogencity : 0.221
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.559
IGC50 : 2.301
LC50FM : 4.013
LC50DM : 5.996
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0.011
NR-Aromatase : 0.471
NR-ER : 0.064
NR-ER-LBD : 0.57
NR-PPAR-gamma : 0.018
SR-ARE : 0.03
SR-ATAD5 : 0.346
SR-HSE : 0.022
SR-MMP : 0.836
SR-p53 : 0.634
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.264
t1/2 : 0.159
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