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CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
Optimized 10
CCOC(=O)NC(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
C23H38NO6P
MolWeight455.24
TPSA94.09
logP5.72
QED0.45
SAscore3.16
Similarity0.67
CCOP(=O)(OC)C(=Cc1cc(C(C)(C)C)c(C(C)(C)C)s1)P(=O)(OCC)OCC
C21H38O6P2S
MolWeight480.19
TPSA71.06
logP6.13
QED0.32
SAscore4.1
Similarity0.62
CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)o1)C(C)C
C17H29O5P
MolWeight344.18
TPSA68.9
logP4.61
QED0.66
SAscore3.53
Similarity0.4
CCOP(=O)(OCC)C(=O)c1cc(C(C)(C)C)c(O)cn1
C14H22NO5P
MolWeight315.12
TPSA85.72
logP2.69
QED0.81
SAscore3.11
Similarity0.4
CCOP(=O)(OCC)c1cc(C(C)(C)C)c(O)c(=O)[nH]1
C13H22NO5P
MolWeight303.12
TPSA88.62
logP1.77
QED0.81
SAscore3.23
Similarity0.38
CCOP(=O)(OCC)C(=CC(C)(C)CC)P(=O)(O)O
C11H24O6P2
MolWeight314.1
TPSA93.06
logP2.8
QED0.66
SAscore3.6
Similarity0.37
CCOP(=O)(C=C1C=C(C)C(O)=C1C(C)(C)C)OCC
C15H25O4P
MolWeight300.15
TPSA55.76
logP4.18
QED0.73
SAscore3.54
Similarity0.33
CCOCCOC1=Cc2cc(C(C)(C)C)c(O)c(OC)c2C(C)OP1(=O)OCC
C21H33O7P
MolWeight428.2
TPSA83.45
logP4.72
QED0.44
SAscore4.38
Similarity0.3
CCOP(=O)(OCC)C(=CC=CC(=C(O)C1=CCC1C)C(C)(C)C)CP(=O)(O)O
C20H34O7P2
MolWeight448.18
TPSA113.29
logP3.92
QED0.22
SAscore4.55
Similarity0.3
CCOP(=O)(OCC)C1=CC(C(C)(C)C)C(O)=C1O
C13H23O5P
MolWeight290.13
TPSA75.99
logP3.3
QED0.74
SAscore4.05
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)504.54
???
Molecular Refractivity (MR)135.201
???
Volume479
???
Density1.053
???
pKa5.917
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot11
???
nRing1
???
MaxRing6
???
nHet9
???
fChar0
???
nRig9
???
Flexibility1.222
???
Stereo Centers0
???
TPSA91.29
???
logS-5.548
???
logP7.818
???
Medicinal Chemistry
QED0.307
???
SAscore3.299
???
SCscore2.539
???
Fsp30.667
???
NPscore0.041
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.266
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.173%
???
VD0.255
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.223
???
T1/21.0
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.17
???
IGC502.622
???
LC50FM6.259
???
LC50DM7.069
???
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 Rule4 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???