Canonical Smiles : CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC
Inchi Key : MCAHMSDENAOJFZ-GDYSMBPZSA-N
IUPAC : [(4E,6E,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Pubchem ID : 6436247
Smiles : CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 574.29
Volume : 587.701
Density : 0.977
nHA : 11
nHD : 5
nRot : 6
nRing : 2
Max Ring : 21
nHet: 11
fChar : 0
nRig : 25
Flexibility : 0.24
Stereo Centers : 5
TPSA : 158.8
logS : -3.681
logP: 3.331
logD7.4 : 2.99
ABSORPTION
Caco-2 Permeability : -4.95
MDCK Permeability : 0.00000980084
Pgp-inhibitor : 0.976
Pgp-substrate : 0.998
HIA : 0.876
F20% : 0.057
F30% : 0.988
DISTRIBUTION
PPB : 0.961996
VD : 0.696
BBB Penetration : 0.114
Fu : 0.041783
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.223
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.062
CYP 2D6 substrate : 0.237
CYP 3A4 inhibitor : 0.346
CYP 3A4 substrate : 0.569
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MEDICINAL CHEMISTRY
QED : 0.227
SAscore : 5.936
Fsp : 0.467
MCE-18 : 68.727
NPscore : 2.353
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.328
H-HT : 0.831
DILI : 0.842
AMES Toxicity : 0.348
Rat Oral Acute Toxicity : 0.482
FDAMDD : 0.73
Skin Sensitization : 0.59
Carcinogencity : 0.05
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.045
Bioconcentration Factor : 0.841
IGC50 : 4.416
LC50FM : 5.722
LC50DM : 6.948
NR-AR : 0.029
NR-AR-LBD: 0.323
NR-AhR : 0.889
NR-Aromatase : 0.112
NR-ER : 0.083
NR-ER-LBD : 0.658
NR-PPAR-gamma : 0.592
SR-ARE : 0.905
SR-ATAD5 : 0.132
SR-HSE : 0.911
SR-MMP : 0.97
SR-p53 : 0.964
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 14
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 5
EXCRETION
CL : 7.218
t1/2 : 0.122
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