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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)n1CCCC2
C28H35N5O4
MolWeight505.27
TPSA112.87
logP3.43
QED0.53
SAscore3.03
Similarity0.95
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)C1CCC(CC1)n1c-2cc(=Nc2c(C)cc(C)cc2C)n(CCNC(N)=O)c1=O
C30H37N5O4
MolWeight531.28
TPSA112.87
logP4.73
QED0.49
SAscore4.23
Similarity0.7
COc1cc2ccc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c2cc1OC
C23H28N4O3
MolWeight408.22
TPSA90.87
logP3.31
QED0.65
SAscore2.74
Similarity0.62
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)CN(CCNC(N)=O)C(=Nc1c(C)cc(C)cc1C)C=C2
C24H30N4O3
MolWeight422.23
TPSA89.18
logP2.93
QED0.74
SAscore3.0
Similarity0.59
COc1cc2c(cc1OC)[N]N(CCNC(N)=O)C(=Nc1c(C)cc(C)cc1C)C=C2
C23H28N5O3
MolWeight422.22
TPSA103.28
logP2.99
QED0.74
SAscore3.29
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
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)491.59
???
Molecular Refractivity (MR)139.015
???
Volume451
???
Density1.09
???
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---
???