Canonical Smiles : Cc(C12Cc(=C3C4(C1N(Cc4)Cc5C2O5)C6=Cc=Cc=C6N3)C(=O)Oc)O
Inchi Key : Qvnxpwjnukkmhp-Sjsdvcpdsa-N
IUPAC : Methyl (1R,12S,20R)-12-(1-Hydroxyethyl)-14-Oxa-8,17-Diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]Icosa-2,4,6,9-Tetraene-10-Carboxylate
Pubchem ID : 443358
Smiles : COC(=O)C1CC2(C(C)O)C3OC3CN3CCC4(C1=Nc1ccccc14)C32
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.17
Volume : 364.406
Density : 1.01
nHA : 6
nHD : 1
nRot : 3
nRing : 6
Max Ring : 19
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 7
TPSA : 74.66
logS : -2.621
logP: 1.248
logD7.4 : 1.25
ABSORPTION
Caco-2 Permeability : -5.023
MDCK Permeability : 0.0000217636
Pgp-inhibitor : 0.252
Pgp-substrate : 0.934
HIA : 0.007
F20% : 0.01
F30% : 0.159
DISTRIBUTION
PPB : 0.400463
VD : 2.517
BBB Penetration : 0.886
Fu : 0.624935
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.278
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.189
CYP 2D6 inhibitor : 0.065
CYP 2D6 substrate : 0.82
CYP 3A4 inhibitor : 0.073
CYP 3A4 substrate : 0.782
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 5.461
Fsp : 0.619
MCE-18 : 156
NPscore : 2.027
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.085
H-HT : 0.246
DILI : 0.102
AMES Toxicity : 0.386
Rat Oral Acute Toxicity : 0.879
FDAMDD : 0.853
Skin Sensitization : 0.056
Carcinogencity : 0.74
Eye Corrosion : 0.003
Eye Irritation : 0.029
Respiratory Toxicity : 0.935
Bioconcentration Factor : 0.551
IGC50 : 3.715
LC50FM : 3.975
LC50DM : 4.315
NR-AR : 0.004
NR-AR-LBD: 0.025
NR-AhR : 0.791
NR-Aromatase : 0.735
NR-ER : 0.085
NR-ER-LBD : 0.456
NR-PPAR-gamma : 0.007
SR-ARE : 0.117
SR-ATAD5 : 0.713
SR-HSE : 0.703
SR-MMP : 0.446
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.051
t1/2 : 0.133
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