Canonical Smiles : CC1=CC(=O)C2C3C1C2(CCC3C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)C
Inchi Key : NGDDYINPHJUBKI-NRFPHRDFSA-N
IUPAC : (1R,2R,8S)-1,5-dimethyl-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]tricyclo[4.4.0.02,7]dec-4-en-3-one
Pubchem ID : 177384
Smiles : CC1=CC(=O)C2C3C1C2(CCC3C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 396.21
Volume : 393.805
Density : 1.006
nHA : 7
nHD : 4
nRot : 4
nRing : 5
Max Ring : 6
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 9
TPSA : 116.45
logS : -2.01
logP: 1.067
logD7.4 : 1.141
ABSORPTION
Caco-2 Permeability : -5.018
MDCK Permeability : 0.000247939
Pgp-inhibitor : 0.003
Pgp-substrate : 0.324
HIA : 0.808
F20% : 0.026
F30% : 0.032
DISTRIBUTION
PPB : 0.633548
VD : 0.823
BBB Penetration : 0.414
Fu : 0.390965
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.1
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.692
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.181
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.512
SAscore : 6.018
Fsp : 0.857
MCE-18 : 75.846
NPscore : 2.207
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.194
DILI : 0.495
AMES Toxicity : 0.339
Rat Oral Acute Toxicity : 0.777
FDAMDD : 0.026
Skin Sensitization : 0.022
Carcinogencity : 0.062
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.577
Bioconcentration Factor : 0.507
IGC50 : 2.353
LC50FM : 2.839
LC50DM : 4.555
NR-AR : 0.001
NR-AR-LBD: 0.005
NR-AhR : 0.009
NR-Aromatase : 0.033
NR-ER : 0.053
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.17
SR-ARE : 0.031
SR-ATAD5 : 0.309
SR-HSE : 0.035
SR-MMP : 0.706
SR-p53 : 0.025
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.315
t1/2 : 0.187
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