Canonical Smiles : CC1CCC2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O
Inchi Key : MRIFZKMKTDPBHR-XLOWEYQUSA-N
IUPAC : (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
Pubchem ID : 155942
Smiles : CC1CCC2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.15
Volume : 324.672
Density : 1.06
nHA : 8
nHD : 4
nRot : 4
nRing : 3
Max Ring : 9
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 9
TPSA : 125.68
logS : -0.862
logP: -0.476
logD7.4 : 0.459
ABSORPTION
Caco-2 Permeability : -5.579
MDCK Permeability : 0.00014866
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.918
F20% : 0.013
F30% : 0.968
DISTRIBUTION
PPB : 0.280692
VD : 0.813
BBB Penetration : 0.534
Fu : 0.633085
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.539
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.224
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.137
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.14
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MEDICINAL CHEMISTRY
QED : 0.474
SAscore : 4.765
Fsp : 0.812
MCE-18 : 52.414
NPscore : 3.085
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.222
DILI : 0.249
AMES Toxicity : 0.614
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.405
Skin Sensitization : 0.062
Carcinogencity : 0.962
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.931
Bioconcentration Factor : 0.534
IGC50 : 3.426
LC50FM : 3.39
LC50DM : 4.978
NR-AR : 0.015
NR-AR-LBD: 0.018
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.082
NR-ER-LBD : 0.091
NR-PPAR-gamma : 0.004
SR-ARE : 0.041
SR-ATAD5 : 0.182
SR-HSE : 0.008
SR-MMP : 0.313
SR-p53 : 0.032
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.585
t1/2 : 0.563
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