Canonical Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC
Inchi Key : JWDFWIZNGSOUGC-INIZCTEOSA-N
IUPAC : N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Pubchem ID : 18397
Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.17
Volume : 390.956
Density : 0.983
nHA : 7
nHD : 2
nRot : 4
nRing : 3
Max Ring : 16
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 1
TPSA : 100.21
logS : -2.22
logP: 1.862
logD7.4 : 0.877
ABSORPTION
Caco-2 Permeability : -4.869
MDCK Permeability : 0.00000765425
Pgp-inhibitor : 0.004
Pgp-substrate : 0.481
HIA : 0.017
F20% : 0.015
F30% : 0.002
DISTRIBUTION
PPB : 0.824324
VD : 0.866
BBB Penetration : 0.93
Fu : 0.128826
METABOLISM
CYP 1A2 inhibitor : 0.415
CYP 1A2 substrate : 0.897
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.823
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.6
CYP 2D6 inhibitor : 0.163
CYP 2D6 substrate : 0.641
CYP 3A4 inhibitor : 0.238
CYP 3A4 substrate : 0.88
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MEDICINAL CHEMISTRY
QED : 0.809
SAscore : 3.536
Fsp : 0.381
MCE-18 : 65.517
NPscore : 0.444
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.091
H-HT : 0.91
DILI : 0.167
AMES Toxicity : 0.132
Rat Oral Acute Toxicity : 0.617
FDAMDD : 0.325
Skin Sensitization : 0.075
Carcinogencity : 0.066
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.212
Bioconcentration Factor : 0.809
IGC50 : 2.748
LC50FM : 2.812
LC50DM : 4.793
NR-AR : 0.103
NR-AR-LBD: 0.062
NR-AhR : 0.855
NR-Aromatase : 0.585
NR-ER : 0.433
NR-ER-LBD : 0.74
NR-PPAR-gamma : 0.619
SR-ARE : 0.54
SR-ATAD5 : 0.197
SR-HSE : 0.043
SR-MMP : 0.501
SR-p53 : 0.903
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.071
t1/2 : 0.879
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