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O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Optimized 10
O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCN1
C12H19N5O7S
MolWeight377.1
TPSA157.38
logP-1.43
QED0.32
SAscore4.78
Similarity0.78
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2C1CC1
C16H25N5O3
MolWeight335.2
TPSA93.78
logP-0.52
QED0.61
SAscore4.54
Similarity0.67
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2Oc1ccc(Cl)cc1Cl
C19H23Cl2N5O4
MolWeight455.11
TPSA103.01
logP1.93
QED0.6
SAscore4.66
Similarity0.62
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)[C@@H]2O
C14H22N4O4
MolWeight310.16
TPSA110.77
logP-1.92
QED0.45
SAscore4.68
Similarity0.61
O=C(NNC(=O)[C@@H]1CCc2sccc21)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
C15H18N4O7S2
MolWeight430.06
TPSA145.35
logP0.27
QED0.45
SAscore4.9
Similarity0.61
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2Cc1ccccc1
C20H27N5O3
MolWeight385.21
TPSA93.78
logP0.91
QED0.66
SAscore4.35
Similarity0.58
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2c1cccc2c1CCC2
C22H29N5O3
MolWeight411.23
TPSA93.78
logP1.14
QED0.65
SAscore4.56
Similarity0.54
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2c1ccc2c(c1)OCCCO2
C22H29N5O5
MolWeight443.22
TPSA112.24
logP0.95
QED0.6
SAscore4.6
Similarity0.51
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2C1CCN(c2cccs2)CC1
C22H32N6O3S
MolWeight460.23
TPSA97.02
logP1.15
QED0.59
SAscore4.77
Similarity0.51
O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2C1CC1)[C@@H]1CCCSC1
C16H24N4O3S
MolWeight352.16
TPSA81.75
logP0.78
QED0.73
SAscore4.67
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)391.41
???
Molecular Refractivity (MR)85.264
???
Volume319
???
Density1.227
???
pKa6.5
???
Check Acidacid
???
nHA7
???
nHD4
???
nRot4
???
nRing3
???
MaxRing7
???
nHet13
???
fChar0
???
nRig20
???
Flexibility0.2
???
Stereo Centers4
???
TPSA157.38
???
logS-1.873
???
logP-1.864
???
Medicinal Chemistry
QED0.321
???
SAscore4.735
???
SCscore4.379
???
Fsp30.769
???
NPscore-0.658
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.065
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB24.642%
???
VD0.395
???
BBB Penetration--
???
Fu61.127%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.329
???
T1/20.262
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.071
???
IGC501.875
???
LC50FM4.563
???
LC50DM6.381
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???