Canonical Smiles : COC1=C(C=C2C(=C1)C3=C(C(C4CCC[N+]4(C3)[O-])O)C5=CC(=C(C(=C25)OC)OC)OC)OC
Inchi Key : JYCZYCGDUQUXGC-CNTXJNPSSA-N
IUPAC : (13aS,14S)-2,3,4,6,7-pentamethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol
Pubchem ID : 10411696
Smiles : COC1=C(C=C2C(=C1)C3=C(C(C4CCC[N+]4(C3)[O-])O)C5=CC(=C(C(=C25)OC)OC)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 455.19
Volume : 452.247
Density : 1.007
nHA : 8
nHD : 1
nRot : 5
nRing : 5
Max Ring : 21
nHet: 8
fChar : 0
nRig : 25
Flexibility : 0.2
Stereo Centers : 3
TPSA : 89.44
logS : -2.26
logP: 2.18
logD7.4 : 1.901
ABSORPTION
Caco-2 Permeability : -5.685
MDCK Permeability : 0.0000368849
Pgp-inhibitor : 0.004
Pgp-substrate : 1
HIA : 0.573
F20% : 0.122
F30% : 0.971
DISTRIBUTION
PPB : 0.667101
VD : 1.508
BBB Penetration : 0.167
Fu : 0.35145
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.979
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.722
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.702
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.935
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MEDICINAL CHEMISTRY
QED : 0.353
SAscore : 4.162
Fsp : 0.44
MCE-18 : 103.333
NPscore : 1.595
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.059
DILI : 0.039
AMES Toxicity : 0.129
Rat Oral Acute Toxicity : 0.716
FDAMDD : 0.943
Skin Sensitization : 0.245
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.799
Bioconcentration Factor : 2.293
IGC50 : 3.93
LC50FM : 4.477
LC50DM : 6.842
NR-AR : 0.557
NR-AR-LBD: 0.071
NR-AhR : 0.944
NR-Aromatase : 0.252
NR-ER : 0.104
NR-ER-LBD : 0.275
NR-PPAR-gamma : 0.015
SR-ARE : 0.601
SR-ATAD5 : 0.308
SR-HSE : 0.197
SR-MMP : 0.714
SR-p53 : 0.845
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.038
t1/2 : 0.9
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