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Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
Optimized 10
Cc1ccc2c(c1)C(C(NC(=O)N1CCC(N3CCN(C4CC4)CC3)CC1)C(=O)N1CCCC=CC1=O)=CC2
C31H41N5O3
MolWeight531.7
TPSA76.2
logP2.96
QED0.63
SAscore3.73
Similarity0.4
CCC1(C(NC(=O)N(C)Cc2cc3ccccc3[nH]c2=O)C(=O)N2CCC(c3ccc(C)cc3)CC2)COC(=O)N1
C31H37N5O5
MolWeight559.67
TPSA123.84
logP3.64
QED0.41
SAscore3.87
Similarity0.36
COC(=O)CC1Cc2ccccc2C1NC(=O)N1CCC(C(C(=O)N2CCN(C)CC2)c2ccc[nH]2)CC1
C29H39N5O4
MolWeight521.66
TPSA97.98
logP2.77
QED0.57
SAscore3.99
Similarity0.36
Cc1ccc(C2C=C(C3CCN(C(=O)N4CCC(NC=C5CCNc6ccc7ccncc7c65)CC4)CC3)CN2)c(=O)[nH]1
C34H41N7O2
MolWeight579.75
TPSA105.39
logP4.54
QED0.34
SAscore4.18
Similarity0.33
Cc1cc[nH]c1CC1CC(CO)CN1C(=O)C(C)NC(=O)N1CCC(c2cnc3c(c2)N(C)C(=O)NCCC3)CC1
C30H43N7O4
MolWeight565.72
TPSA133.9
logP2.54
QED0.43
SAscore4.42
Similarity0.32
CN1CCC(c2nc3ccccc3[nH]2)C(O)CCN(c2cc(C(F)(F)F)ccc2C(=O)N2CCC(=O)NC2)CC1
C28H33F3N6O3
MolWeight558.61
TPSA104.8
logP3.18
QED0.46
SAscore4.13
Similarity0.31
Cc1cccc2cc(-c3ccc4[nH]cc(CN5CCC(N(C)C(=O)N6CC[C@H](C(=O)O)C6)CC5)c4c3)[nH]c12
C30H35N5O3
MolWeight513.64
TPSA95.67
logP5.05
QED0.35
SAscore3.25
Similarity0.31
Cc1cc(NC(=O)C(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)N2CCN(C(C)(C)C)CC2)nc(=O)n1C
C31H41N7O3
MolWeight559.72
TPSA103.67
logP2.91
QED0.51
SAscore3.43
Similarity0.31
Cc1ccc(C2(C(=O)NC3C(C)N(C4CC4)CCN3C(=O)N3CCc4ccccc4C3)CCN(C)CC2)cc1
C32H43N5O2
MolWeight529.73
TPSA59.13
logP3.75
QED0.66
SAscore3.8
Similarity0.3
CC(C)c1ccc2ncnn2c1C(=O)N1CCCC1CNC(O)=NCc1ccc2c(c1)CN(C1CCN(C)CC1)C2
C31H42N8O2
MolWeight558.73
TPSA101.6
logP3.57
QED0.34
SAscore3.85
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)638.82
???
Molecular Refractivity (MR)183.643
???
Volume589
???
Density1.085
???
pKa5.941
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot6
???
nRing7
???
MaxRing10
???
nHet11
???
fChar0
???
nRig42
???
Flexibility0.143
???
Stereo Centers1
???
TPSA120.67
???
logS-2.576
???
logP3.452
???
Medicinal Chemistry
QED0.298
???
SAscore3.538
???
SCscore5.0
???
Fsp30.5
???
NPscore-1.113
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.203
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.855%
???
VD0.765
???
BBB Penetration--
???
Fu34.497%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL2.191
???
T1/20.779
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.261
???
IGC501.771
???
LC50FM5.777
???
LC50DM5.223
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???