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FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
Optimized 10
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cn1
C20H16F3N5
MolWeight383.14
TPSA66.49
logP3.87
QED0.53
SAscore2.55
Similarity0.78
N=c1c(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c[nH]c2ncc(Cl)nc12
C20H15ClF3N7
MolWeight445.1
TPSA103.23
logP3.22
QED0.43
SAscore3.11
Similarity0.74
FC(F)c1ncc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
C19H15ClF2N6
MolWeight400.1
TPSA79.38
logP3.76
QED0.5
SAscore2.88
Similarity0.69
FC(F)(F)C1=CC=C(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)C=NN1
C20H16ClF3N6
MolWeight432.11
TPSA77.99
logP4.36
QED0.55
SAscore3.46
Similarity0.69
O=c1nc[nH]cc1Cc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1
C17H14F3N5O
MolWeight361.12
TPSA83.56
logP2.45
QED0.73
SAscore2.81
Similarity0.67
FC(F)(F)c1ccc(CNc2ccc(Cc3cnc4ncc(Cl)cn34)cn2)cn1
C19H14ClF3N6
MolWeight418.09
TPSA68.0
logP3.65
QED0.52
SAscore2.89
Similarity0.66
Cn1ncc2cc(Cl)c(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c[nH]cnc21
C22H19ClF3N7
MolWeight473.13
TPSA84.31
logP4.13
QED0.42
SAscore3.43
Similarity0.65
CC1(C)Oc2cc(CNc3ccc(Cc4c[nH]c5ncc(Cl)cc45)cn3)cnc21
C22H20ClN5O
MolWeight405.14
TPSA75.72
logP4.23
QED0.5
SAscore2.99
Similarity0.64
O=C1c2cc(Cl)cnc2OC=C[C@H]1Cc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1
C22H16ClF3N4O2
MolWeight460.09
TPSA77.0
logP4.04
QED0.57
SAscore3.65
Similarity0.63
FC(F)(F)c1ccc(CNc2ccc(Cc3cncnc3)cn2)cn1
C17H14F3N5
MolWeight345.12
TPSA63.59
logP3.21
QED0.77
SAscore2.5
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)417.82
???
Molecular Refractivity (MR)104.712
???
Volume337
???
Density1.24
???
pKa4.891
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot5
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig22
???
Flexibility0.227
???
Stereo Centers0
???
TPSA66.49
???
logS-5.113
???
logP5.228
???
Medicinal Chemistry
QED0.466
???
SAscore2.653
???
SCscore4.503
???
Fsp30.15
???
NPscore-1.354
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.86
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB90.659%
???
VD7.029
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.259
???
T1/20.576
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.163
???
IGC502.309
???
LC50FM6.496
???
LC50DM7.436
???
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 Rule2 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---
???