Canonical Smiles : CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C
Inchi Key : NLYNIRQVMRLPIQ-BVCZABNKSA-N
IUPAC : (4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
Pubchem ID : 72416
Smiles : CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.19
Volume : 312.314
Density : 1
nHA : 5
nHD : 0
nRot : 2
nRing : 5
Max Ring : 0
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.105
Stereo Centers : 8
TPSA : 46.15
logS : -4.899
logP: 3.749
logD7.4 : 3.581
ABSORPTION
Caco-2 Permeability : -4.703
MDCK Permeability : 0.0000411919
Pgp-inhibitor : 0.155
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.002
F30% : 0.018
DISTRIBUTION
PPB : 0.914235
VD : 2.114
BBB Penetration : 0.391
Fu : 0.028749
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.983
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.949
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.072
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.737
CYP 3A4 inhibitor : 0.125
CYP 3A4 substrate : 0.551
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MEDICINAL CHEMISTRY
QED : 0.733
SAscore : 5.714
Fsp : 1
MCE-18 : 88.941
NPscore : 3.538
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.705
H-HT : 0.962
DILI : 0.44
AMES Toxicity : 0.798
Rat Oral Acute Toxicity : 0.319
FDAMDD : 0.079
Skin Sensitization : 0.091
Carcinogencity : 0.817
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.977
Bioconcentration Factor : 2.851
IGC50 : 3.713
LC50FM : 4.299
LC50DM : 6.456
NR-AR : 0
NR-AR-LBD: 0.038
NR-AhR : 0.001
NR-Aromatase : 0.022
NR-ER : 0.114
NR-ER-LBD : 0.629
NR-PPAR-gamma : 0.004
SR-ARE : 0.02
SR-ATAD5 : 0.015
SR-HSE : 0.03
SR-MMP : 0.409
SR-p53 : 0.683
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.282
t1/2 : 0.07
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