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O=C(NCCCNc1nc(Nc2ccc3c(c2)CCNC3)ncc1C1CC1)C1CCC1
O=C(NCCCNc1nc(Nc2ccc3c(c2)CCNC3)ncc1C1CC1)C1CCC1
Optimized 10
O=C(NCCCNc1nc(Nc2ccc3c(c2)CCNC3)nc2c1C2)C1CCC1
C22H28N6O
MolWeight392.51
TPSA90.97
logP2.49
QED0.44
SAscore2.79
Similarity0.73
O=C(Cc1ccccc1O)Nc1ncc(C2CC2)c(NCCCN2CCCC2=O)n1
C22H27N5O3
MolWeight409.49
TPSA107.45
logP2.67
QED0.55
SAscore2.59
Similarity0.41
O=C(NCCCc1nc(C2CC2)ncc1Nc1ccc(F)cc1Br)C1CC1
C20H22BrFN4O
MolWeight433.33
TPSA66.91
logP4.46
QED0.6
SAscore2.63
Similarity0.41
O=CCNCCCNc1nc(Nc2cc3c(cn2)CCNC3)nc2ccccc12
C21H25N7O
MolWeight391.48
TPSA103.86
logP2.0
QED0.32
SAscore2.88
Similarity0.4
O=C(NCCCNC(=O)C1CCCCC1)Nc1ccncc1-c1ncc(C2CC2)o1
C22H29N5O3
MolWeight411.51
TPSA109.15
logP3.82
QED0.57
SAscore2.65
Similarity0.39
O=C(NCC1CCCCC1)c1cc(Cl)cnc1NCCCNC(=O)C1CC1
C20H29ClN4O2
MolWeight392.93
TPSA83.12
logP3.37
QED0.56
SAscore2.29
Similarity0.39
Cc1nnc(Nc2ccc3c(c2)CCCN3C)n1CCNC(=O)C1CCCCC1
C22H32N6O
MolWeight396.54
TPSA75.08
logP3.41
QED0.78
SAscore2.59
Similarity0.37
O=C(NCCN(c1ncc(-c2cccc(Cl)c2)nn1)C1CCNCC1)C1CCC1
C21H27ClN6O
MolWeight414.94
TPSA83.04
logP2.67
QED0.72
SAscore2.74
Similarity0.37
O=C(NCCCNC(=O)C1CCCC1)NC1(c2ccc3c(c2)CC(F)(F)C3)CC1
C22H29F2N3O2
MolWeight405.49
TPSA70.23
logP3.4
QED0.61
SAscore2.85
Similarity0.35
C=C1CCCC[C@@H]1CNCCCNC(=O)Nc1cccc(C2CCNC2)c1C1CC1
C25H38N4O
MolWeight410.61
TPSA65.19
logP4.49
QED0.36
SAscore3.6
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)420.56
???
Molecular Refractivity (MR)122.6
???
Volume403
???
Density1.044
???
pKa7.195
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot9
???
nRing5
???
MaxRing10
???
nHet7
???
fChar0
???
nRig25
???
Flexibility0.36
???
Stereo Centers0
???
TPSA90.97
???
logS-5.204
???
logP3.462
???
Medicinal Chemistry
QED0.465
???
SAscore2.664
???
SCscore4.685
???
Fsp30.542
???
NPscore-1.072
???
Lipinski RuleAccepted
???
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 Permeability0.444
???
MDCK Permeability7.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD6.078
???
BBB Penetration---
???
Fu12.370%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL0.78
???
T1/20.339
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.944
???
IGC502.079
???
LC50FM5.407
???
LC50DM6.081
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???