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COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CCC2
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CCC2
Optimized 10
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1C2
C25H29N5O4
MolWeight463.22
TPSA112.87
logP2.68
QED0.46
SAscore3.04
Similarity0.87
COc1cc2c(cc1OC)-n1c-2cc(=Nc2c(C)cc(C)cc2C)n(CCNC(N)=O)c1=O
C24H27N5O4
MolWeight449.21
TPSA112.87
logP2.47
QED0.47
SAscore3.02
Similarity0.77
COc1cc2c(cc1OC)CCCN(CCNC(N)=O)C(=Nc1c(C)cc(C)cc1C)C=C2
C26H34N4O3
MolWeight450.26
TPSA89.18
logP3.75
QED0.69
SAscore3.41
Similarity0.66
COc1cc2c(cc1OC)-c1cc(=O)n(CCNC(N)=O)c(=O)n1CCC2
C18H22N4O5
MolWeight374.16
TPSA117.58
logP0.27
QED0.78
SAscore2.63
Similarity0.65
COc1ccc(-c2cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)[nH]2)cc1OC
C24H29N5O4
MolWeight451.22
TPSA123.73
logP2.59
QED0.51
SAscore2.83
Similarity0.62
COc1cc2c(cc1OC)CC(=O)N(CCNC(N)=O)C(=Nc1c(C)cc(C)cc1C)C=C2
C25H30N4O4
MolWeight450.23
TPSA106.25
logP2.53
QED0.7
SAscore3.03
Similarity0.61
COc1cc2c(cc1OC)-c1cc(=O)n(CCNC(N)=O)c(=O)n1CC2
C17H20N4O5
MolWeight360.14
TPSA117.58
logP-0.02
QED0.77
SAscore2.63
Similarity0.59
COc1cc2c(cc1OC)NN(CCNC(N)=O)C(=Nc1c(C)cc(C)cc1C)C=C2
C23H29N5O3
MolWeight423.23
TPSA101.21
logP2.99
QED0.66
SAscore3.2
Similarity0.55
COc1cc2c(cc1OC)C(C)CCCn1c-2cc(=O)n(CCNC(N)=O)c1=O
C20H26N4O5
MolWeight402.19
TPSA117.58
logP0.74
QED0.78
SAscore3.21
Similarity0.54
COc1ccc(C2=CC(=Nc3c(C)cc(C)cc3C)N(CCCN)C2=O)cc1OC
C24H29N3O3
MolWeight407.22
TPSA77.15
logP3.48
QED0.75
SAscore2.86
Similarity0.44
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)491.59
???
Molecular Refractivity (MR)139.015
???
Volume452
???
Density1.088
???
pKa5.408
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot6
???
nRing4
???
MaxRing15
???
nHet9
???
fChar0
???
nRig26
???
Flexibility0.231
???
Stereo Centers0
???
TPSA112.87
???
logS-5.263
???
logP3.106
???
Medicinal Chemistry
QED0.552
???
SAscore3.023
???
SCscore4.621
???
Fsp30.37
???
NPscore-0.665
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.943
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.860%
???
VD0.751
???
BBB Penetration---
???
Fu6.426%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.175
???
T1/20.616
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.502
???
IGC501.657
???
LC50FM5.876
???
LC50DM6.792
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???