Canonical Smiles : Cc=C1Cn2C3Cc1C4C2C(C5=C3Nc6=Cc=Cc=C65)Oc4
Inchi Key : Rusfsnjnqcixda-Prmxuwdrsa-N
IUPAC : (2S,4R,5Z,8R,9R,12R)-5-Ethylidene-11-Oxa-7,20-Diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]Icosa-1(13),14,16,18-Tetraene
Pubchem ID : 119077162
Smiles : CC=C1CN2C3CC1C1COC(c4c3[nH]c3ccccc43)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.16
Volume : 303.443
Density : 0.963
nHA : 3
nHD : 1
nRot : 0
nRing : 7
Max Ring : 0
nHet: 3
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 6
TPSA : 28.26
logS : -2.648
logP: 3.291
logD7.4 : 3.703
ABSORPTION
Caco-2 Permeability : -4.739
MDCK Permeability : 0.000016677
Pgp-inhibitor : 0.192
Pgp-substrate : 0.76
HIA : 0.004
F20% : 0.059
F30% : 0.535
DISTRIBUTION
PPB : 0.935971
VD : 2.958
BBB Penetration : 0.987
Fu : 0.0611589
METABOLISM
CYP 1A2 inhibitor : 0.188
CYP 1A2 substrate : 0.639
CYP 2C19 inhibitor : 0.266
CYP 2C19 substrate : 0.826
CYP 2C9 inhibitor : 0.299
CYP 2C9 substrate : 0.801
CYP 2D6 inhibitor : 0.069
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.511
CYP 3A4 substrate : 0.875
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MEDICINAL CHEMISTRY
QED : 0.752
SAscore : 5.643
Fsp : 0.474
MCE-18 : 103.571
NPscore : 1.653
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.061
DILI : 0.528
AMES Toxicity : 0.845
Rat Oral Acute Toxicity : 0.947
FDAMDD : 0.961
Skin Sensitization : 0.026
Carcinogencity : 0.879
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.969
Bioconcentration Factor : 2.608
IGC50 : 4.522
LC50FM : 7.146
LC50DM : 6.402
NR-AR : 0
NR-AR-LBD: 0.003
NR-AhR : 0.933
NR-Aromatase : 0.006
NR-ER : 0.099
NR-ER-LBD : 0.486
NR-PPAR-gamma : 0.004
SR-ARE : 0.26
SR-ATAD5 : 0.003
SR-HSE : 0.648
SR-MMP : 0.704
SR-p53 : 0.639
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.162
t1/2 : 0.094
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