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CCCCCCCCCCC(O)CN(CCN1CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
CCCCCCCCCCC(O)CN(CCN1CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
Optimized 10
CCCCCCC=CCN(CCCCCCC)CCC(O)CN(CCN1CCCCCC1CCCCCC)CC(O)CC(CCCCCC)CCCCCCCCCC
C54H109N3O2
MolWeight832.48
TPSA50.18
logP14.92
QED0.05
SAscore4.59
Similarity0.47
CCCCCCCCC(O)CN(CCN1CCC(CCCCCCCC)C1)CCN1CCC(C(O)CCCN(CCCCC)CCNC(CCCCCCC)COCO)C1
C51H105N5O4
MolWeight852.43
TPSA94.91
logP9.71
QED0.04
SAscore4.81
Similarity0.44
CCCCCCCCCCCCCCCN(CCN1CCNCC(NCC(O)CCCCCCc2ccccc2OCC)CC(OCC)C1)CC(O)CCCCCCCCC
C53H102N4O4
MolWeight859.42
TPSA89.46
logP11.49
QED0.05
SAscore4.92
Similarity0.41
CCCCCCCCCCC(O)CN(CCCCC)CCN1CC=CN=C(CN(CC[C@@H](O)CCCCCCCCCC)CC(=O)OCCOCC)C1
C44H86N4O5
MolWeight751.19
TPSA98.07
logP8.8
QED0.05
SAscore4.28
Similarity0.39
CCCCCCCCCC(O)CN(CCN(CCCC=CCNCC)CC(=O)OCCCCCCCC)CC(O)CCC1CCCCC(CCCCCCC)C1
C49H97N3O4
MolWeight792.33
TPSA85.27
logP11.64
QED0.03
SAscore4.52
Similarity0.38
CCCCCCCCCC[C@@H](O)CN(CC1=C(C)OC(NCCNCC(O)CCCCCCC)CCOC=N1)CC(O)CCCCCCCC
C41H82N4O5
MolWeight711.13
TPSA118.81
logP8.21
QED0.04
SAscore5.15
Similarity0.37
CCCCCCCCCCC(O)CN1CCC(CN(CCC(N)CCCCCCCC)CCC(O)CCCCCCc2ccccc2CCCC)CC1
C48H91N3O2
MolWeight742.27
TPSA72.96
logP11.65
QED0.06
SAscore4.08
Similarity0.37
CCCCCCCCCCN(CCN1CCCCCCN(CC(O)CCCCCCC=COC)CC1)CC(O)CCCCCC1CCCCC[C@H]1CCCCCC
C51H101N3O3
MolWeight804.39
TPSA59.41
logP12.95
QED0.04
SAscore4.85
Similarity0.37
CCC=CCCCC(C)CC(O)c1ccc(CN2CCCN(CCN(CC(O)CCCCCC)CC(O)CCCCCCCCC)CC2)cc1
C44H81N3O3
MolWeight700.15
TPSA70.41
logP9.53
QED0.06
SAscore4.17
Similarity0.36
CCCCCCCCCCCCCC(O)CN(CCN1CCN(CC(O)(CC2CC2)C2CC2)CC(CCCCCCCCC)C(O)C1)CCC1(C)CC1
C47H91N3O3
MolWeight746.26
TPSA70.41
logP10.22
QED0.06
SAscore4.6
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1136.96
???
Molecular Refractivity (MR)348.369
???
VolumeNone
???
DensityNone
???
pKa6.347
???
Check Acidbase
???
nHA10
???
nHD5
???
nRot64
???
nRing1
???
MaxRing6
???
nHet10
???
fChar0
???
nRig6
???
Flexibility10.667
???
Stereo Centers5
???
TPSA117.35
???
logS-4.972
???
logP15.968
???
Medicinal Chemistry
QED0.038
???
SAscore4.67
???
SCscore4.202
???
Fsp31.0
???
NPscore-0.155
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.201
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB96.311%
???
VD1.006
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.852
???
T1/20.178
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.612
???
IGC502.519
???
LC50FM5.384
???
LC50DM2.736
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???