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Details of : Cuscohygrine
Canonical Smiles : Cn1Cccc1Cc(=O)Cc2Cccn2C
Inchi Key : Zebiackklgvlfz-Txejjxnpsa-N
IUPAC : 1-[(2S)-1-Methylpyrrolidin-2-Yl]-3-[(2R)-1-Methylpyrrolidin-2-Yl]Propan-2-One
Pubchem ID : 1201543
Smiles : CN1CCCC1CC(=O)CC1CCCN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.19
Volume : 244.439
Density : 0.917
nHA : 3
nHD : 0
nRot : 4
nRing : 2
Max Ring : 5
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 2
TPSA : 23.55
logS : -0.677
logP: 0.483
logD7.4 : -0.617
ABSORPTION
Caco-2 Permeability : -4.687
MDCK Permeability : 0.00000661653
Pgp-inhibitor : 0.059
Pgp-substrate : 0.011
HIA : 0.069
F20% : 0.009
F30% : 0.064
DISTRIBUTION
PPB : 0.241693
VD : 1.271
BBB Penetration : 0.693
Fu : 0.873803
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.969
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.041
CYP 2D6 inhibitor : 0.124
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0.419
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MEDICINAL CHEMISTRY
QED : 0.723
SAscore : 3.356
Fsp : 0.923
MCE-18 : 29.04
NPscore : 0.296
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.088
H-HT : 0.252
DILI : 0.038
AMES Toxicity : 0.114
Rat Oral Acute Toxicity : 0.194
FDAMDD : 0.86
Skin Sensitization : 0.709
Carcinogencity : 0.821
Eye Corrosion : 0.004
Eye Irritation : 0.051
Respiratory Toxicity : 0.939
Bioconcentration Factor : 0.202
IGC50 : 2.191
LC50FM : 2.459
LC50DM : 3.433
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.015
NR-Aromatase : 0.003
NR-ER : 0.483
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.007
SR-ARE : 0.088
SR-ATAD5 : 0.004
SR-HSE : 0.005
SR-MMP : 0.007
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.62
t1/2 : 0.746
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