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O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
Optimized 10
O=C(CCCCCCCCC(=O)OC1CCCC1)Oc1ccc2c3c1O[CH][C@@H](O)CC[C@@]3(O)[CH]C2
C28H38O7
MolWeight486.26
TPSA102.29
logP4.61
QED0.26
SAscore4.18
Similarity0.36
O=C(O)CCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CCN(C2)[C@@]31O
C21H27NO7
MolWeight405.18
TPSA116.53
logP2.25
QED0.32
SAscore3.91
Similarity0.34
O=C(CCCCCCCCC(=O)OC1CCCC1)Oc1ccc2cc1O[C@@H]1[CH]N(CC[C@@H]1O)C2
C27H38NO6
MolWeight472.27
TPSA85.3
logP4.45
QED0.28
SAscore5.12
Similarity0.33
O=C(CCCCCCC1CCCC(F)(F)C1)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]31C2
C25H32F2O4
MolWeight434.23
TPSA55.76
logP5.59
QED0.33
SAscore4.68
Similarity0.33
CN(C1CC1)[C@@H]1Cc2cccc(OC(=O)CCCCCCCCC(=O)OC3CCCC3)c2O1
C27H39NO5
MolWeight457.28
TPSA65.07
logP5.77
QED0.22
SAscore3.31
Similarity0.32
O=C(CCCCCCCC(=O)OC1(O)CC1)Oc1cccc2c1O[C@@H]1CN2CC[C@@H]1O
C23H31NO7
MolWeight433.21
TPSA105.53
logP2.0
QED0.25
SAscore4.54
Similarity0.31
CCC(=O)O[C@@H]1CN(CCCCCCCCC(=O)Oc2cccc3c2O[C@@H](NC)C(O)C3)CC[C@H]1O
C27H42N2O7
MolWeight506.3
TPSA117.56
logP2.25
QED0.21
SAscore4.14
Similarity0.31
O=C(O)CCCCCCCC(=O)Oc1cccc2c1O[C@H]1[C@@H](O)CCN(CC3CCN3)[C@H]21
C24H34N2O6
MolWeight446.24
TPSA108.33
logP2.56
QED0.27
SAscore4.01
Similarity0.3
O=C(CCCC1CC2CCC(O)(C1)C2)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]31CC2
C25H32O5
MolWeight412.22
TPSA75.99
logP3.69
QED0.57
SAscore5.79
Similarity0.3
CC1(O)OC(=O)CCCCC1CCCC(=O)Oc1ccc2c3c1O[C@@H]1C[C@H](C2)[C@]3(O)CC[C@@H]1O
C26H34O8
MolWeight474.23
TPSA122.52
logP2.26
QED0.44
SAscore5.78
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)881.12
???
Molecular Refractivity (MR)235.705
???
Volume808
???
Density1.09
???
pKa8.098
???
Check Acidbase
???
nHA12
???
nHD4
???
nRot15
???
nRing12
???
MaxRing4
???
nHet12
???
fChar0
???
nRig54
???
Flexibility0.278
???
Stereo Centers10
???
TPSA158.46
???
logS-3.286
???
logP5.949
???
Medicinal Chemistry
QED0.095
???
SAscore7.229
???
SCscore4.21
???
Fsp30.731
???
NPscore0.714
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.356
???
MDCK Permeability-6.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB79.030%
???
VD2.28
???
BBB Penetration-
???
Fu9.765%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL4.426
???
T1/20.049
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.13
???
IGC501.673
???
LC50FM5.49
???
LC50DM3.731
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???