Canonical Smiles : CC1(CCC23C=CC4(C5(CCC6C(C(C(CC6(C5CCC4(C2C1)C)C)O)O)(C)C)C)OO3)C
Inchi Key : FMQSPIDOGLAJKQ-GPFIYXOFSA-N
IUPAC : (2R,5R,7R,8R,10S,11R,14S,15S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-23-ene-7,8-diol
Pubchem ID : 101316887
Smiles : CC1(C)CCC23C=CC4(OO2)C(C)(CCC2C5(C)CC(O)C(O)C(C)(C)C5CCC24C)C3C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.34
Volume : 491.326
Density : 0.933
nHA : 4
nHD : 2
nRot : 0
nRing : 7
Max Ring : 0
nHet: 4
fChar : 0
nRig : 29
Flexibility : 0
Stereo Centers : 10
TPSA : 58.92
logS : -5.102
logP: 5.594
logD7.4 : 4.907
ABSORPTION
Caco-2 Permeability : -5.066
MDCK Permeability : 0.0000235313
Pgp-inhibitor : 0.846
Pgp-substrate : 0
HIA : 0.03
F20% : 0.005
F30% : 0.653
DISTRIBUTION
PPB : 0.97257
VD : 1.515
BBB Penetration : 0.417
Fu : 0.0399011
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.877
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.949
CYP 2C9 inhibitor : 0.19
CYP 2C9 substrate : 0.293
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.808
CYP 3A4 inhibitor : 0.415
CYP 3A4 substrate : 0.683
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MEDICINAL CHEMISTRY
QED : 0.355
SAscore : 6.734
Fsp : 0.931
MCE-18 : 163.429
NPscore : 2.514
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.263
DILI : 0.009
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.747
FDAMDD : 0.878
Skin Sensitization : 0.067
Carcinogencity : 0.079
Eye Corrosion : 0.003
Eye Irritation : 0.213
Respiratory Toxicity : 0.97
Bioconcentration Factor : 3.246
IGC50 : 5.192
LC50FM : 7.161
LC50DM : 6.322
NR-AR : 0.001
NR-AR-LBD: 0.025
NR-AhR : 0
NR-Aromatase : 0.895
NR-ER : 0.176
NR-ER-LBD : 0.801
NR-PPAR-gamma : 0.522
SR-ARE : 0.369
SR-ATAD5 : 0.008
SR-HSE : 0.528
SR-MMP : 0.983
SR-p53 : 0.7
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.382
t1/2 : 0.022
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