Canonical Smiles : CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C35C(O5)CC6C4(CCC(=O)C6(C)C)C)C)C
Inchi Key : CTMMURJXADRKDF-AVCJFGMLSA-N
IUPAC : (1R,3R,5R,10S,11R,14S,15S,18S)-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one
Pubchem ID : 15507869
Smiles : CC(CC(O)C1OC1(C)C)C1CCC2(C)C1(C)CCC1C3(C)CCC(=O)C(C)(C)C3CC3OC312
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 508.622
Density : 0.929
nHA : 4
nHD : 1
nRot : 4
nRing : 6
Max Ring : 18
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0.154
Stereo Centers : 11
TPSA : 62.36
logS : -4.924
logP: 4.798
logD7.4 : 4.709
ABSORPTION
Caco-2 Permeability : -5.059
MDCK Permeability : 0.0000157179
Pgp-inhibitor : 0.935
Pgp-substrate : 0
HIA : 0.021
F20% : 0.916
F30% : 0.967
DISTRIBUTION
PPB : 0.957362
VD : 1.389
BBB Penetration : 0.961
Fu : 0.0425606
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.552
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.967
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.151
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.832
CYP 3A4 inhibitor : 0.122
CYP 3A4 substrate : 0.596
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MEDICINAL CHEMISTRY
QED : 0.515
SAscore : 5.742
Fsp : 0.967
MCE-18 : 158.847
NPscore : 3.409
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.112
H-HT : 0.338
DILI : 0.026
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.366
FDAMDD : 0.786
Skin Sensitization : 0.048
Carcinogencity : 0.079
Eye Corrosion : 0.003
Eye Irritation : 0.04
Respiratory Toxicity : 0.974
Bioconcentration Factor : 2.468
IGC50 : 5.011
LC50FM : 6.213
LC50DM : 6.056
NR-AR : 0.006
NR-AR-LBD: 0.033
NR-AhR : 0
NR-Aromatase : 0.665
NR-ER : 0.448
NR-ER-LBD : 0.889
NR-PPAR-gamma : 0.374
SR-ARE : 0.054
SR-ATAD5 : 0.002
SR-HSE : 0.014
SR-MMP : 0.907
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 20.355
t1/2 : 0.053
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