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N[C@H](Cc1ccc(I)cc1)C(=O)O
N[C@H](Cc1ccc(I)cc1)C(=O)O
Optimized 10
N[C@H](Cc1ccc(I)cc1)C(=O)O[SH]1CC(O)C1
C12H16INO3S
MolWeight380.99
TPSA72.55
logP1.13
QED0.54
SAscore3.96
Similarity0.58
N[C@H](Cc1ccc(I)cc1)C(=O)OOC(O)[C@H]1[CH]C1
C13H15INO4
MolWeight376.0
TPSA81.78
logP1.32
QED0.34
SAscore4.1
Similarity0.55
N[C@H](Cc1ccc(I)cc1)C(=O)OSC1CCC1
C13H16INO2S
MolWeight376.99
TPSA52.32
logP3.39
QED0.63
SAscore3.2
Similarity0.55
N[C@H](Cc1ccc(I)cc1)C(=O)OI=C1C=CN1
C12H12I2N2O2
MolWeight469.9
TPSA64.35
logP2.24
QED0.66
SAscore3.91
Similarity0.55
N[C@H](Cc1ccc(I)cc1)C(=O)Oc1cccs1
C13H12INO2S
MolWeight372.96
TPSA52.32
logP3.43
QED0.66
SAscore2.92
Similarity0.54
C[C@@H](NOC(=O)[C@H](N)Cc1ccc(I)cc1)C1CC1
C14H19IN2O2
MolWeight374.05
TPSA64.35
logP2.17
QED0.59
SAscore3.4
Similarity0.53
C[C@@H]1CC=CN1OC(=O)[C@H](N)Cc1ccc(I)cc1
C14H17IN2O2
MolWeight372.03
TPSA55.56
logP2.52
QED0.82
SAscore3.74
Similarity0.52
N[C@H](Cc1ccc(I)cc1)C(=O)O[IH]c1c[nH]nn1
C11H12I2N4O2
MolWeight485.9
TPSA93.89
logP2.05
QED0.62
SAscore4.18
Similarity0.51
N[C@H](Cc1ccc(I)cc1)C(=O)Oc1ccc(S)cc1
C15H14INO2S
MolWeight398.98
TPSA52.32
logP3.64
QED0.36
SAscore2.74
Similarity0.49
N[C@H](Cc1ccc(I)cc1)C(=O)OCc1ccccc1
C16H16INO2
MolWeight381.02
TPSA52.32
logP3.38
QED0.64
SAscore2.27
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)291.09
???
Molecular Refractivity (MR)58.474
???
Volume187
???
Density1.557
???
pKa6.998
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig7
???
Flexibility0.429
???
Stereo Centers1
???
TPSA63.32
???
logS-2.601
???
logP1.246
???
Medicinal Chemistry
QED0.824
???
SAscore2.325
???
SCscore1.757
???
Fsp30.222
???
NPscore-0.141
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.986
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB61.390%
???
VD0.589
???
BBB Penetration+
???
Fu57.514%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.675
???
T1/20.257
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.556
???
IGC500.128
???
LC50FM3.307
???
LC50DM8.312
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???