Canonical Smiles : Cc1(C2Cc3(Cc(=O)C(C2C3O)(C4=Coc5=C(C41)C=Cc(=C5)O)O)O)C
Inchi Key : Rjkldolociqyfs-Prtisismsa-N
IUPAC : (1S,3R,13S,16R,17R,18S)-7,13,16,17-Tetrahydroxy-2,2-Dimethyl-10-Oxapentacyclo[14.2.1.03,12.04,9.013,18]Nonadeca-4(9),5,7,11-Tetraen-14-One
Pubchem ID : 165001
Smiles : CC1(C)C2C(=COc3cc(O)ccc32)C2(O)C(=O)CC3(O)CC1C2C3O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.14
Volume : 351.253
Density : 1.02
nHA : 6
nHD : 4
nRot : 0
nRing : 5
Max Ring : 17
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0
Stereo Centers : 6
TPSA : 107.22
logS : -3.083
logP: 2.438
logD7.4 : 1.813
ABSORPTION
Caco-2 Permeability : -5.207
MDCK Permeability : 0.0000104936
Pgp-inhibitor : 0.001
Pgp-substrate : 0.951
HIA : 0.016
F20% : 0.006
F30% : 0.01
DISTRIBUTION
PPB : 0.700307
VD : 1.856
BBB Penetration : 0.657
Fu : 0.292847
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.269
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.727
CYP 2C9 inhibitor : 0.101
CYP 2C9 substrate : 0.827
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.253
CYP 3A4 inhibitor : 0.244
CYP 3A4 substrate : 0.604
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MEDICINAL CHEMISTRY
QED : 0.556
SAscore : 5.816
Fsp : 0.55
MCE-18 : 118.161
NPscore : 2.677
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 : 0.047
H-HT : 0.125
DILI : 0.086
AMES Toxicity : 0.08
Rat Oral Acute Toxicity : 0.946
FDAMDD : 0.927
Skin Sensitization : 0.026
Carcinogencity : 0.208
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.951
Bioconcentration Factor : 0.201
IGC50 : 2.625
LC50FM : 3.854
LC50DM : 6.314
NR-AR : 0.025
NR-AR-LBD: 0.008
NR-AhR : 0.352
NR-Aromatase : 0.43
NR-ER : 0.34
NR-ER-LBD : 0.724
NR-PPAR-gamma : 0.004
SR-ARE : 0.229
SR-ATAD5 : 0.222
SR-HSE : 0.018
SR-MMP : 0.961
SR-p53 : 0.735
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.457
t1/2 : 0.222
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