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O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
Optimized 10
O=C(N[C@H]1CCCSC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
C16H16F2N4O2S
MolWeight366.1
TPSA86.88
logP2.25
QED0.78
SAscore3.35
Similarity0.78
O=C(N[C@H]1CCCNC1)c1n[nH]cc1-c1csc(NC(=O)c2c(F)cccc2F)n1
C19H18F2N6O2S
MolWeight432.12
TPSA111.8
logP2.19
QED0.5
SAscore3.29
Similarity0.73
O=C(Nc1c[nH]nc1C(=O)N[C@H]1CCCNC1)c1csc(-c2c(F)cccc2F)n1
C19H18F2N6O2S
MolWeight432.12
TPSA111.8
logP2.79
QED0.5
SAscore3.38
Similarity0.73
O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1N1CCCC1
C20H25FN6O2
MolWeight400.2
TPSA102.15
logP1.3
QED0.61
SAscore3.28
Similarity0.72
O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1-n1cccc1
C20H21FN6O2
MolWeight396.17
TPSA103.84
logP1.48
QED0.53
SAscore3.42
Similarity0.72
O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1-n1cncn1
C18H19FN8O2
MolWeight398.16
TPSA129.62
logP0.48
QED0.5
SAscore3.46
Similarity0.72
O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1-c1ccccc1
C22H22FN5O2
MolWeight407.18
TPSA98.91
logP2.55
QED0.52
SAscore3.1
Similarity0.7
O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1Nc1ccccc1
C22H23FN6O2
MolWeight422.19
TPSA110.94
logP2.43
QED0.42
SAscore3.15
Similarity0.68
O=C(N[C@H]1CCCNC1)c1ncccc1NC(=O)c1c(F)cc(F)cc1F
C18H17F3N4O2
MolWeight378.13
TPSA83.12
logP1.55
QED0.76
SAscore2.88
Similarity0.62
O=C(N[C@H]1CCCNC1)c1n[nH]cc1Nc1c(F)cccc1CCC(F)F
C18H22F3N5O
MolWeight381.18
TPSA81.84
logP2.76
QED0.59
SAscore3.59
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)349.34
???
Molecular Refractivity (MR)86.257
???
Volume293
???
Density1.192
???
pKa7.646
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot4
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers1
???
TPSA98.91
???
logS-2.192
???
logP1.422
???
Medicinal Chemistry
QED0.671
???
SAscore3.183
???
SCscore4.156
???
Fsp30.312
???
NPscore-1.595
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.644
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB56.095%
???
VD1.616
???
BBB Penetration-
???
Fu45.960%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.57
???
T1/20.68
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.362
???
IGC501.084
???
LC50FM4.286
???
LC50DM8.203
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???