Canonical Smiles : Cc1=Cc2C(C(C34C2(Nc5=Cc=Cc=C53)N(Cc4)C)C6=C(C7=Cc=Cc=C7N6)Ccnc)C(C1)(C)C
Inchi Key : Phmbugrszkdhns-Qgedzzhqsa-N
IUPAC : N-Methyl-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 : 442020
Smiles : CNCCc1c(C2C3C(C=C(C)CC3(C)C)C34Nc5ccccc5C23CCN4C)[nH]c2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 480.33
Volume : 525.028
Density : 0.915
nHA : 4
nHD : 3
nRot : 4
nRing : 7
Max Ring : 12
nHet: 4
fChar : 0
nRig : 33
Flexibility : 0.121
Stereo Centers : 5
TPSA : 43.09
logS : -5.394
logP: 6.161
logD7.4 : 4.592
ABSORPTION
Caco-2 Permeability : -5.377
MDCK Permeability : 0.0000165203
Pgp-inhibitor : 0.995
Pgp-substrate : 0.417
HIA : 0.051
F20% : 0.102
F30% : 0.985
DISTRIBUTION
PPB : 0.918099
VD : 4.221
BBB Penetration : 0.735
Fu : 0.0541881
METABOLISM
CYP 1A2 inhibitor : 0.099
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.364
CYP 2C19 substrate : 0.976
CYP 2C9 inhibitor : 0.15
CYP 2C9 substrate : 0.517
CYP 2D6 inhibitor : 0.955
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.963
CYP 3A4 substrate : 0.934
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MEDICINAL CHEMISTRY
QED : 0.4
SAscore : 4.741
Fsp : 0.5
MCE-18 : 138.375
NPscore : 1.381
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 : 0.833
H-HT : 0.442
DILI : 0.016
AMES Toxicity : 0.264
Rat Oral Acute Toxicity : 0.988
FDAMDD : 0.978
Skin Sensitization : 0.495
Carcinogencity : 0.097
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.854
IGC50 : 3.361
LC50FM : 5.689
LC50DM : 6.696
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0.923
NR-Aromatase : 0.007
NR-ER : 0.092
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.007
SR-ARE : 0.551
SR-ATAD5 : 0.008
SR-HSE : 0.3
SR-MMP : 0.838
SR-p53 : 0.099
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.885
t1/2 : 0.007
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