Canonical Smiles : Cc1(C2Ccc3=Cc(Ccc3C2(Ccc1Oc4C(C(C(C(O4)Co)O)O)O)C)(C)C(Co)O)C
Inchi Key : Qwwpcqghwwnget-Lcvvdeiysa-N
IUPAC : (2R,3R,4S,5S,6R)-2-[[(2R,4As,4Br,7S,10As)-7-[(1R)-1,2-Dihydroxyethyl]-1,1,4A,7-Tetramethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthren-2-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 44715524
Smiles : CC1(C(O)CO)C=C2CCC3C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC3(C)C2CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 484.3
Volume : 491.712
Density : 0.985
nHA : 8
nHD : 6
nRot : 5
nRing : 4
Max Ring : 14
nHet: 8
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 11
TPSA : 139.84
logS : -2.829
logP: 1.622
logD7.4 : 1.7
ABSORPTION
Caco-2 Permeability : -4.988
MDCK Permeability : 0.000212085
Pgp-inhibitor : 0.029
Pgp-substrate : 0.025
HIA : 0.851
F20% : 0.207
F30% : 0.056
DISTRIBUTION
PPB : 0.745067
VD : 0.784
BBB Penetration : 0.161
Fu : 0.24967
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.071
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.514
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.149
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.079
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MEDICINAL CHEMISTRY
QED : 0.252
SAscore : 5.055
Fsp : 0.923
MCE-18 : 83.08
NPscore : 3.257
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.16
DILI : 0.019
AMES Toxicity : 0.082
Rat Oral Acute Toxicity : 0.102
FDAMDD : 0.233
Skin Sensitization : 0.013
Carcinogencity : 0.016
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.647
Bioconcentration Factor : 1.05
IGC50 : 4.527
LC50FM : 5.733
LC50DM : 5.93
NR-AR : 0.07
NR-AR-LBD: 0.014
NR-AhR : 0
NR-Aromatase : 0.801
NR-ER : 0.138
NR-ER-LBD : 0.121
NR-PPAR-gamma : 0.156
SR-ARE : 0.124
SR-ATAD5 : 0.031
SR-HSE : 0.079
SR-MMP : 0.898
SR-p53 : 0.155
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.461
t1/2 : 0.157
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