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c1cc2c3c4c5c(cccc5cc3c1)CCC4CC2
c1cc2c3c4c5c(cccc5cc3c1)CCC4CC2
Optimized 10
c1cc2c3c4c5c(cccc5cc3c1)CCC4CCNCC2
C21H21N
MolWeight287.17
TPSA12.03
logP5.13
QED0.6
SAscore3.43
Similarity0.81
O=C(O)C1CCC2CCc3cccc4cc5cccc2c5c1c34
C21H18O2
MolWeight302.13
TPSA37.3
logP4.68
QED0.64
SAscore4.28
Similarity0.63
c1ccc2c3c(ccc2c1)CCC1CCc2cccc4cc5cccc(c5c1c24)CC3
C31H26
MolWeight398.2
TPSA0.0
logP8.86
QED0.23
SAscore3.44
Similarity0.61
c1cc2c3c4c5cc(ccc5cc3c1)CCCCC4CC2
C21H20
MolWeight272.16
TPSA0.0
logP6.66
QED0.46
SAscore4.07
Similarity0.6
C1=Cc2ccc3c4c5c(cccc5cc3c2)CCC4CC1
C21H18
MolWeight270.14
TPSA0.0
logP6.09
QED0.45
SAscore4.69
Similarity0.58
c1cc2c3c(c1)C1CCc4cccc5cc6cccc(c6c1c45)CCC(CC2)C3
C29H26
MolWeight374.2
TPSA0.0
logP7.6
QED0.29
SAscore4.67
Similarity0.57
O=C1c2cc3c4c5c6c(cccc6cc4c2)CCC5CCN1CC3
C22H19NO
MolWeight313.15
TPSA20.31
logP4.48
QED0.56
SAscore4.74
Similarity0.56
c1cc2c3c4c5c6cc(cc5cc3c1)CC6CCC4CC2
C21H18
MolWeight270.14
TPSA0.0
logP6.23
QED0.48
SAscore4.35
Similarity0.56
Nc1cc2c3c4c5c(cccc5cc3c1)CCc1ccccc1C4CC2
C25H21N
MolWeight335.17
TPSA26.02
logP6.6
QED0.32
SAscore3.12
Similarity0.52
CC1CCc2c3cccc2Cc2cccc4cc5cccc(c5c1c24)CCC3
C28H26
MolWeight362.2
TPSA0.0
logP7.72
QED0.29
SAscore4.22
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)244.34
???
Molecular Refractivity (MR)80.837
???
Volume229
???
Density1.067
???
pKa6.836
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing5
???
MaxRing16
???
nHet0
???
fChar0
???
nRig23
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-7.319
???
logP4.969
???
Medicinal Chemistry
QED0.49
???
SAscore2.467
???
SCscore2.903
???
Fsp30.263
???
NPscore0.284
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.744
???
MDCK Permeability9.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD28.353
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.967
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.608
???
IGC502.194
???
LC50FM6.275
???
LC50DM10.031
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR-
???
NR-Aromatase---
???
NR-ER--
???
NR-ER-LBD--
???
NR-PPAR-gamma-
???
SR-ARE++
???
SR-ATAD5---
???
SR-HSE-
???
SR-MMP+
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???