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Details of : 4-(1-cyclopenten-1-yl)-1-morpholino-1-cyclopentene
Canonical Smiles : C1(=CCCC1)C1CC=C(C1)N1CCOCC1
Inchi Key : GCVLOVSGIRHXAV-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : C1=C(C2CC=C(N3CCOCC3)C2)CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 219.16
Volume : 239.545
Density : 0.915
nHA : 2
nHD : 0
nRot : 2
nRing : 3
Max Ring : 6
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 1
TPSA : 12.47
logS : -3.1
logP: 2.8
logD7.4 : 2.419
ABSORPTION
Caco-2 Permeability : -4.566
MDCK Permeability : 0.0000176103
Pgp-inhibitor : 0.973
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.496
F30% : 0.439
DISTRIBUTION
PPB : 0.585011
VD : 0.946
BBB Penetration : 0.717
Fu : 0.251922
METABOLISM
CYP 1A2 inhibitor : 0.159
CYP 1A2 substrate : 0.262
CYP 2C19 inhibitor : 0.662
CYP 2C19 substrate : 0.832
CYP 2C9 inhibitor : 0.239
CYP 2C9 substrate : 0.387
CYP 2D6 inhibitor : 0.057
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.222
CYP 3A4 substrate : 0.433
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MEDICINAL CHEMISTRY
QED : 0.662
SAscore : 3.579
Fsp : 0.714
MCE-18 : 36.833
NPscore : 0.035
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 : 0.021
H-HT : 0.413
DILI : 0.021
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.72
Skin Sensitization : 0.92
Carcinogencity : 0.919
Eye Corrosion : 0.039
Eye Irritation : 0.702
Respiratory Toxicity : 0.754
Bioconcentration Factor : 0.311
IGC50 : 1.862
LC50FM : 2.6
LC50DM : 4.024
NR-AR : 0.05
NR-AR-LBD: 0.005
NR-AhR : 0.021
NR-Aromatase : 0.041
NR-ER : 0.226
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.01
SR-ARE : 0.271
SR-ATAD5 : 0.008
SR-HSE : 0.36
SR-MMP : 0.038
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 3
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.194
t1/2 : 0.558
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