Canonical Smiles : Cc1=Cc2C(C(C34C2(Nc5=Cc=Cc=C53)N(Cc4)C)C6=C(C7=Cc=Cc=C7N6)Ccn(C)C)C(C1)(C)C
Inchi Key : Rthniwhuljbntj-Bxfvmdgosa-N
IUPAC : N,N-Dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-Tetramethyl-8,19-Diazapentacyclo[7.7.3.01,9.02,7.010,15]Nonadeca-2,4,6,11-Tetraen-16-Yl]-1H-Indol-3-Yl]Ethanamine
Pubchem ID : 441990
Smiles : CC1=CC2C(C(c3[nH]c4ccccc4c3CCN(C)C)C34CCN(C)C23Nc2ccccc24)C(C)(C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 494.34
Volume : 542.324
Density : 0.912
nHA : 4
nHD : 2
nRot : 4
nRing : 7
Max Ring : 12
nHet: 4
fChar : 0
nRig : 33
Flexibility : 0.121
Stereo Centers : 5
TPSA : 34.3
logS : -6.395
logP: 6.372
logD7.4 : 4.734
ABSORPTION
Caco-2 Permeability : -5.041
MDCK Permeability : 0.0000100611
Pgp-inhibitor : 0.999
Pgp-substrate : 0.043
HIA : 0.09
F20% : 0.403
F30% : 0.93
DISTRIBUTION
PPB : 0.926606
VD : 3.677
BBB Penetration : 0.924
Fu : 0.0567101
METABOLISM
CYP 1A2 inhibitor : 0.054
CYP 1A2 substrate : 0.914
CYP 2C19 inhibitor : 0.219
CYP 2C19 substrate : 0.992
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.478
CYP 2D6 inhibitor : 0.928
CYP 2D6 substrate : 0.933
CYP 3A4 inhibitor : 0.448
CYP 3A4 substrate : 0.942
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MEDICINAL CHEMISTRY
QED : 0.414
SAscore : 4.732
Fsp : 0.515
MCE-18 : 141.12
NPscore : 1.208
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 : 0.73
H-HT : 0.303
DILI : 0.02
AMES Toxicity : 0.077
Rat Oral Acute Toxicity : 0.991
FDAMDD : 0.973
Skin Sensitization : 0.286
Carcinogencity : 0.222
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.973
Bioconcentration Factor : 1.919
IGC50 : 3.489
LC50FM : 5.777
LC50DM : 6.686
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0.937
NR-Aromatase : 0.046
NR-ER : 0.116
NR-ER-LBD : 0.345
NR-PPAR-gamma : 0.01
SR-ARE : 0.551
SR-ATAD5 : 0.006
SR-HSE : 0.764
SR-MMP : 0.825
SR-p53 : 0.642
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.148
t1/2 : 0.004
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