Canonical Smiles : C1CCN2C(C1)C34CC(O2)C=CC3=CC(=O)O4
Inchi Key : CTFXYMMZXWWOFY-MDZLAQPJSA-N
IUPAC : (1S,2S,9S)-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one
Pubchem ID : 12314211
Smiles : O=C1C=C2C=CC3CC2(O1)C1CCCCN1O3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 233.11
Volume : 228.636
Density : 1.02
nHA : 4
nHD : 0
nRot : 0
nRing : 4
Max Ring : 15
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 3
TPSA : 38.77
logS : -2.266
logP: 1.236
logD7.4 : 1.137
ABSORPTION
Caco-2 Permeability : -4.673
MDCK Permeability : 0.0000271327
Pgp-inhibitor : 0.139
Pgp-substrate : 0.016
HIA : 0.046
F20% : 0.964
F30% : 0.227
DISTRIBUTION
PPB : 0.371606
VD : 1.282
BBB Penetration : 0.979
Fu : 0.541646
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.666
CYP 2C19 inhibitor : 0.329
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.139
CYP 2C9 substrate : 0.369
CYP 2D6 inhibitor : 0.256
CYP 2D6 substrate : 0.759
CYP 3A4 inhibitor : 0.277
CYP 3A4 substrate : 0.74
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MEDICINAL CHEMISTRY
QED : 0.592
SAscore : 5.899
Fsp : 0.615
MCE-18 : 75.238
NPscore : 2.883
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 : 0.061
H-HT : 0.255
DILI : 0.046
AMES Toxicity : 0.784
Rat Oral Acute Toxicity : 0.577
FDAMDD : 0.927
Skin Sensitization : 0.959
Carcinogencity : 0.802
Eye Corrosion : 0.006
Eye Irritation : 0.028
Respiratory Toxicity : 0.396
Bioconcentration Factor : 0.545
IGC50 : 3.122
LC50FM : 4.096
LC50DM : 4.164
NR-AR : 0.024
NR-AR-LBD: 0.621
NR-AhR : 0.317
NR-Aromatase : 0.809
NR-ER : 0.126
NR-ER-LBD : 0.475
NR-PPAR-gamma : 0.888
SR-ARE : 0.919
SR-ATAD5 : 0.88
SR-HSE : 0.855
SR-MMP : 0.227
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.717
t1/2 : 0.403
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