Canonical Smiles : CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC
Inchi Key : FGWJRZQNNZVCHR-BCRCDCHUSA-N
IUPAC : methyl (1R,15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Pubchem ID : 67228
Smiles : COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.2
Volume : 413.708
Density : 0.996
nHA : 7
nHD : 1
nRot : 4
nRing : 5
Max Ring : 21
nHet: 7
fChar : 0
nRig : 26
Flexibility : 0.154
Stereo Centers : 4
TPSA : 73.02
logS : -3.128
logP: 2.88
logD7.4 : 3.066
ABSORPTION
Caco-2 Permeability : -4.901
MDCK Permeability : 0.0000166148
Pgp-inhibitor : 0.663
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.004
F30% : 0.057
DISTRIBUTION
PPB : 0.820635
VD : 1.584
BBB Penetration : 0.991
Fu : 0.15472
METABOLISM
CYP 1A2 inhibitor : 0.517
CYP 1A2 substrate : 0.964
CYP 2C19 inhibitor : 0.227
CYP 2C19 substrate : 0.917
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.56
CYP 2D6 inhibitor : 0.812
CYP 2D6 substrate : 0.902
CYP 3A4 inhibitor : 0.888
CYP 3A4 substrate : 0.929
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MEDICINAL CHEMISTRY
QED : 0.781
SAscore : 4.023
Fsp : 0.522
MCE-18 : 96.8
NPscore : 1.3
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.901
H-HT : 0.316
DILI : 0.204
AMES Toxicity : 0.418
Rat Oral Acute Toxicity : 0.969
FDAMDD : 0.951
Skin Sensitization : 0.053
Carcinogencity : 0.963
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.048
IGC50 : 3.194
LC50FM : 4.851
LC50DM : 6.396
NR-AR : 0.012
NR-AR-LBD: 0.012
NR-AhR : 0.941
NR-Aromatase : 0.005
NR-ER : 0.075
NR-ER-LBD : 0.406
NR-PPAR-gamma : 0.006
SR-ARE : 0.126
SR-ATAD5 : 0.015
SR-HSE : 0.416
SR-MMP : 0.544
SR-p53 : 0.535
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 : 3
EXCRETION
CL : 5.848
t1/2 : 0.461
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