Canonical Smiles : CC1C2CC(OC3C2(C(C(C1OC)O)C4(C(C3)CC=C(C4=O)OC)C)C)OC
Inchi Key : CZPPWWCZDGUODM-KUSLQQITSA-N
IUPAC : (1S,2S,7R,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,11,15-trimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
Pubchem ID : 14887768
Smiles : COC1=CCC2CC3OC(OC)CC4C(C)C(OC)C(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.24
Volume : 402.311
Density : 0.98
nHA : 6
nHD : 1
nRot : 3
nRing : 4
Max Ring : 16
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 10
TPSA : 74.22
logS : -3.153
logP: 1.494
logD7.4 : 1.932
ABSORPTION
Caco-2 Permeability : -4.67
MDCK Permeability : 0.0000326841
Pgp-inhibitor : 0.994
Pgp-substrate : 0.023
HIA : 0.02
F20% : 0.038
F30% : 0.418
DISTRIBUTION
PPB : 0.690033
VD : 1.683
BBB Penetration : 0.943
Fu : 0.209704
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.929
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.055
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.431
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.693
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MEDICINAL CHEMISTRY
QED : 0.793
SAscore : 5.412
Fsp : 0.864
MCE-18 : 73.756
NPscore : 2.944
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.594
DILI : 0.011
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.2
FDAMDD : 0.703
Skin Sensitization : 0.13
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.917
Bioconcentration Factor : 2.143
IGC50 : 4.245
LC50FM : 4.632
LC50DM : 6.625
NR-AR : 0.002
NR-AR-LBD: 0.008
NR-AhR : 0.002
NR-Aromatase : 0.083
NR-ER : 0.177
NR-ER-LBD : 0.849
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.017
SR-HSE : 0.012
SR-MMP : 0.316
SR-p53 : 0.664
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.6
t1/2 : 0.068
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