Canonical Smiles : CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O
Inchi Key : WMHJCSAICLADIN-WYWSWGBSSA-N
IUPAC : (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde
Pubchem ID : 130796
Smiles : CC1=C(C=O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.17
Volume : 324.438
Density : 1.018
nHA : 7
nHD : 4
nRot : 4
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 6
TPSA : 116.45
logS : -1.322
logP: -0.156
logD7.4 : 1.075
ABSORPTION
Caco-2 Permeability : -5.094
MDCK Permeability : 0.000489016
Pgp-inhibitor : 0.001
Pgp-substrate : 0.368
HIA : 0.887
F20% : 0.004
F30% : 0.083
DISTRIBUTION
PPB : 0.318185
VD : 0.965
BBB Penetration : 0.338
Fu : 0.640888
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.782
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.495
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.265
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.514
SAscore : 4.319
Fsp : 0.812
MCE-18 : 44.552
NPscore : 2.715
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 : 0.007
H-HT : 0.121
DILI : 0.1
AMES Toxicity : 0.811
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.032
Skin Sensitization : 0.03
Carcinogencity : 0.098
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.717
Bioconcentration Factor : 0.53
IGC50 : 2.868
LC50FM : 2.72
LC50DM : 4.705
NR-AR : 0.3
NR-AR-LBD: 0.013
NR-AhR : 0.006
NR-Aromatase : 0.198
NR-ER : 0.125
NR-ER-LBD : 0.098
NR-PPAR-gamma : 0.256
SR-ARE : 0.074
SR-ATAD5 : 0.134
SR-HSE : 0.013
SR-MMP : 0.036
SR-p53 : 0.579
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.368
t1/2 : 0.514
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