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C#[C+2]#P1CC1c1cccc(C2CCCCC2)c1
C#[C+2]#P1CC1c1cccc(C2CCCCC2)c1
Optimized 10
C#CP(=O)(O)C1CC1c1cccc(C2CCCCC2)c1
C17H21O2P
MolWeight288.33
TPSA37.3
logP4.45
QED0.66
SAscore3.99
Similarity0.55
CC[SH]1CCC(c2cccc(C3CCCCC3)c2)C1
C18H28S
MolWeight276.49
TPSA0.0
logP5.24
QED0.72
SAscore4.01
Similarity0.54
C1=CC2C(=C1)CC2c1cccc(C2CCCCC2)c1
C19H22
MolWeight250.38
TPSA0.0
logP5.33
QED0.67
SAscore3.42
Similarity0.53
CSC1=NC=CC1c1cccc(C2CCCCC2)c1
C17H21NS
MolWeight271.43
TPSA12.36
logP5.11
QED0.73
SAscore3.39
Similarity0.51
O=C1OC(c2cccc(C3CCCCC3)c2)CC2CC12
C18H22O2
MolWeight270.37
TPSA26.3
logP4.36
QED0.75
SAscore3.46
Similarity0.51
O=[P]1CC1CC(CO)c1cccc(C2CCCCC2)c1
C17H24O2P
MolWeight291.35
TPSA37.3
logP4.41
QED0.82
SAscore3.95
Similarity0.51
O=C(c1cccc(C2CCCCC2)c1)C1C=C1
C16H18O
MolWeight226.32
TPSA17.07
logP4.1
QED0.56
SAscore2.27
Similarity0.5
CP1(=O)C[C@@H]1[C@H](O)c1cccc(C2CCCCC2)c1
C16H23O2P
MolWeight278.33
TPSA37.3
logP4.14
QED0.84
SAscore3.81
Similarity0.49
O=S1(=O)CC1[C+]=C(O)c1cccc(C2CCCCC2)c1
C16H19O3S+
MolWeight291.39
TPSA54.37
logP3.23
QED0.53
SAscore3.64
Similarity0.47
CCP1CC1c1cc(C2CCCCC2)ccc1OC
C17H25OP
MolWeight276.36
TPSA9.23
logP5.3
QED0.68
SAscore3.65
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)242.3
???
Molecular Refractivity (MR)75.629
???
Volume246
???
Density0.985
???
pKa7.553
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet1
???
fChar2
???
nRig17
???
Flexibility0.118
???
Stereo Centers2
???
TPSA0.0
???
logS-5.381
???
logP4.862
???
Medicinal Chemistry
QED0.513
???
SAscore4.247
???
SCscore3.238
???
Fsp30.5
???
NPscore-0.124
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.924
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.718
???
BBB Penetration---
???
Fu49.806%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL2.554
???
T1/20.099
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI-
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.4
???
IGC501.816
???
LC50FM5.685
???
LC50DM9.991
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???