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Cl[n+]1c[o+]c[n+](C2CCCCCCP2P2CCCCCPC2)c1
Cl[n+]1c[o+]c[n+](C2CCCCCCP2P2CCCCCPC2)c1
Optimized 10
C[N+]1=CP(Cl)CCC(C2CCCCCP2OC2CCCCCN2)C1
C18H34ClN2OP2+
MolWeight391.88
TPSA24.27
logP5.16
QED0.53
SAscore5.75
Similarity0.29
O=C(C1CCCCCPCC1)N1CCCCCC([N+]2=CC(=PCl)N=C2)C1
C19H31ClN3OP2+
MolWeight414.88
TPSA35.68
logP4.37
QED0.49
SAscore5.57
Similarity0.29
C=C[n+]1csc(C2CCCCCCN2CC2CCCCPCCC2)c1Cl
C21H35ClN2PS+
MolWeight414.02
TPSA7.12
logP6.36
QED0.41
SAscore5.17
Similarity0.29
O=C(CBr)[n+]1cnccc1C1CCC[C@H]1P1CCCCCCC1
C18H27BrN2OP+
MolWeight398.31
TPSA33.84
logP4.49
QED0.43
SAscore4.88
Similarity0.29
O=P(Cl)(Cl)SC1C=[N+](C2CCCCCCCC2)CCCC1
C15H27Cl2NOPS+
MolWeight371.33
TPSA20.08
logP6.44
QED0.42
SAscore4.63
Similarity0.28
Cl[N+]1=CC=C[PH]=C1CCCCCCC1CCCCCCCCC1
C20H35ClNP+
MolWeight355.93
TPSA3.01
logP7.04
QED0.26
SAscore4.33
Similarity0.27
CN=C(O)/C=C1/CCCCC1C1SCCCC1P1CCCCCC1
C20H34NOPS
MolWeight367.54
TPSA32.59
logP6.01
QED0.38
SAscore5.03
Similarity0.27
OCCCC1CCCCCN1[N+]1CCCCCCC1
C16H32N2O+
MolWeight268.44
TPSA29.37
logP3.02
QED0.79
SAscore3.65
Similarity0.27
C=C1CCCCCCP1C1CCCC/C=C\C2=NC=CNC1C2
C20H31N2P
MolWeight330.46
TPSA24.39
logP5.72
QED0.61
SAscore6.24
Similarity0.26
Cc1ncc(C2CCCCC2P2CCCCCCC2[n+]2ccccc2C)cn1
C24H35N3P+
MolWeight396.54
TPSA29.66
logP6.05
QED0.47
SAscore4.64
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)393.8
???
Molecular Refractivity (MR)102.352
???
Volume357
???
Density1.103
???
pKa6.829
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing8
???
nHet7
???
fChar3
???
nRig22
???
Flexibility0.091
???
Stereo Centers4
???
TPSA19.06
???
logS-5.447
???
logP5.299
???
Medicinal Chemistry
QED0.379
???
SAscore6.559
???
SCscore3.278
???
Fsp30.812
???
NPscore0.138
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule5 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.972
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB66.325%
???
VD1.564
???
BBB Penetration---
???
Fu27.792%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.994
???
T1/20.986
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.475
???
IGC501.803
???
LC50FM6.934
???
LC50DM7.356
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???