Canonical Smiles : COC1=CC2=C(C=C1)C34CCCCC3CCN4CC2
Inchi Key : IHCVBORPDKJAIK-UHFFFAOYSA-N
IUPAC : 11-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline
Pubchem ID : 611755
Smiles : COC1=CC2=C(C=C1)C34CCCCC3CCN4CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 257.18
Volume : 280.24
Density : 0.918
nHA : 2
nHD : 0
nRot : 1
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 2
TPSA : 12.47
logS : -4.441
logP: 4.321
logD7.4 : 3.325
ABSORPTION
Caco-2 Permeability : -4.705
MDCK Permeability : 0.0000155858
Pgp-inhibitor : 0.982
Pgp-substrate : 0.007
HIA : 0.003
F20% : 0.934
F30% : 0.241
DISTRIBUTION
PPB : 0.638684
VD : 2.09
BBB Penetration : 0.987
Fu : 0.265542
METABOLISM
CYP 1A2 inhibitor : 0.1
CYP 1A2 substrate : 0.955
CYP 2C19 inhibitor : 0.467
CYP 2C19 substrate : 0.971
CYP 2C9 inhibitor : 0.086
CYP 2C9 substrate : 0.361
CYP 2D6 inhibitor : 0.95
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.264
CYP 3A4 substrate : 0.889
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MEDICINAL CHEMISTRY
QED : 0.765
SAscore : 3.781
Fsp : 0.647
MCE-18 : 94.286
NPscore : 0.813
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.856
H-HT : 0.365
DILI : 0.047
AMES Toxicity : 0.093
Rat Oral Acute Toxicity : 0.601
FDAMDD : 0.918
Skin Sensitization : 0.925
Carcinogencity : 0.227
Eye Corrosion : 0.004
Eye Irritation : 0.037
Respiratory Toxicity : 0.966
Bioconcentration Factor : 2.106
IGC50 : 3.845
LC50FM : 4.311
LC50DM : 4.775
NR-AR : 0.192
NR-AR-LBD: 0.003
NR-AhR : 0.395
NR-Aromatase : 0.208
NR-ER : 0.177
NR-ER-LBD : 0.343
NR-PPAR-gamma : 0.005
SR-ARE : 0.199
SR-ATAD5 : 0.007
SR-HSE : 0.079
SR-MMP : 0.215
SR-p53 : 0.159
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.189
t1/2 : 0.099
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