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CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1
CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1
Optimized 10
CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)[nH]4)[nH]c3c2)ccn1
C19H15F3N6O2
MolWeight416.12
TPSA107.72
logP2.88
QED0.39
SAscore2.97
Similarity0.73
CNC(=O)c1cc(Oc2ccc3nc(NS(=O)(=O)c4ccc(Cl)c(N)c4)[nH]c3c2)ccn1
C20H17ClN6O4S
MolWeight472.07
TPSA152.09
logP2.15
QED0.31
SAscore2.6
Similarity0.65
CNC(=O)c1cc(Oc2ccc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2N)c[nH]1
C18H15ClF3N5O2
MolWeight425.09
TPSA105.06
logP3.83
QED0.48
SAscore2.82
Similarity0.52
CNC(=O)c1cc(Oc2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)c[nH]1
C19H15ClN4O2
MolWeight366.09
TPSA82.8
logP3.99
QED0.5
SAscore2.48
Similarity0.46
CNC(=O)c1cc(Oc2ccc3nc(N4C(=O)c5ccc(Cl)cc54)[nH]c3c2)ncn1
C20H13ClN6O3
MolWeight420.07
TPSA113.1
logP3.2
QED0.52
SAscore2.76
Similarity0.45
CNC(=O)c1cc(OC=C2C=CN=C(Nc3ccc(Cl)c(F)c3)NN2)ccn1
C18H16ClFN6O2
MolWeight402.1
TPSA99.67
logP1.88
QED0.59
SAscore3.33
Similarity0.45
CNC(=O)C1=CC(Oc2ccc3nc(NCCC(F)(F)F)[nH]c3c2)=C1
C16H15F3N4O2
MolWeight352.11
TPSA79.04
logP2.38
QED0.75
SAscore3.0
Similarity0.45
CNC(=O)c1cc(Oc2ccc3nc(NCC(F)(F)CO)[nH]c3c2)c[nH]1
C16H17F2N5O3
MolWeight365.13
TPSA115.06
logP1.67
QED0.44
SAscore3.15
Similarity0.44
CNC(=O)c1cc(Oc2ccc3nc(-n4ccc(Cl)c4F)[nH]c3c2)co1
C17H12ClFN4O3
MolWeight374.06
TPSA85.08
logP3.2
QED0.57
SAscore3.16
Similarity0.44
CNC(=O)c1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)no1
C12H8ClF3N2O3
MolWeight320.02
TPSA64.36
logP3.43
QED0.94
SAscore2.53
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)461.83
???
Molecular Refractivity (MR)113.532
???
Volume363
???
Density1.272
???
pKa4.996
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot5
???
nRing4
???
MaxRing9
???
nHet11
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA91.93
???
logS-6.239
???
logP5.526
???
Medicinal Chemistry
QED0.363
???
SAscore2.573
???
SCscore4.627
???
Fsp30.095
???
NPscore-1.417
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.353
???
MDCK Permeability7.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.897%
???
VD1.733
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.305
???
T1/20.898
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.552
???
IGC502.342
???
LC50FM6.403
???
LC50DM7.177
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???