Canonical Smiles : C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
Inchi Key : LBRPLJCNRZUXLS-KUPDLJLDSA-N
IUPAC : (1S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
Pubchem ID : 44567645
Smiles : C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 498.2
Volume : 480.773
Density : 1.036
nHA : 10
nHD : 5
nRot : 4
nRing : 6
Max Ring : 21
nHet: 10
fChar : 0
nRig : 33
Flexibility : 0.121
Stereo Centers : 9
TPSA : 144.71
logS : -2.34
logP: 0.356
logD7.4 : 1.389
ABSORPTION
Caco-2 Permeability : -5.519
MDCK Permeability : 0.000011446
Pgp-inhibitor : 0
Pgp-substrate : 0.017
HIA : 0.865
F20% : 0.037
F30% : 0.891
DISTRIBUTION
PPB : 0.781015
VD : 1.058
BBB Penetration : 0.696
Fu : 0.327002
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.235
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.284
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.45
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MEDICINAL CHEMISTRY
QED : 0.383
SAscore : 4.781
Fsp : 0.5
MCE-18 : 122.923
NPscore : 2.18
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 : 0.266
H-HT : 0.254
DILI : 0.495
AMES Toxicity : 0.384
Rat Oral Acute Toxicity : 0.969
FDAMDD : 0.915
Skin Sensitization : 0.034
Carcinogencity : 0.964
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.479
IGC50 : 2.088
LC50FM : 3.811
LC50DM : 5.559
NR-AR : 0.006
NR-AR-LBD: 0.018
NR-AhR : 0.821
NR-Aromatase : 0.012
NR-ER : 0.112
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.005
SR-ARE : 0.204
SR-ATAD5 : 0.017
SR-HSE : 0.086
SR-MMP : 0.574
SR-p53 : 0.048
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 1.089
t1/2 : 0.225
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