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NC(N)C1CC[C@H]2CC([C@H](O)NC3CCCCC3)CC[C@H]2C1
NC(N)C1CC[C@H]2CC([C@H](O)NC3CCCCC3)CC[C@H]2C1
Optimized 10
NC(N)C1CC[C@H]2C[C@H](NC(=O)NC3CCCC3)CCC[C@H]2C1
C18H34N4O
MolWeight322.5
TPSA93.17
logP2.45
QED0.6
SAscore3.75
Similarity0.61
NC(N)[C@H](O)C1CCC([C@H](O)NC2CCCCC2)CC1Cl
C15H30ClN3O2
MolWeight319.88
TPSA104.53
logP0.85
QED0.38
SAscore4.56
Similarity0.55
CC1(C)C(C(N)N)CCC2C[C@@H]([C@H](N)NC3CCCCC3)CC[C@H]21
C20H40N4
MolWeight336.57
TPSA90.09
logP2.91
QED0.59
SAscore4.41
Similarity0.55
O=C(O)[C@@H]1CCC2CC(F)CC([C@H](O)NC3CCCCC3)CC2C1
C19H32FNO3
MolWeight341.47
TPSA69.56
logP3.48
QED0.69
SAscore4.31
Similarity0.54
C=CC1CCC2CC[C@@H](C3CCC([C@H](O)NC4CCC4)CC3)CC2N1
C22H38N2O
MolWeight346.56
TPSA44.29
logP3.98
QED0.52
SAscore4.45
Similarity0.47
NC(N)C1CC([C@H](O)NC2CCCCC2)CCc2ccccc21
C19H31N3O
MolWeight317.48
TPSA84.3
logP2.21
QED0.51
SAscore3.8
Similarity0.47
O=C(O)C1CC[C@H]2C[C@H]([C@H](O)C(=O)NC3CCCCC3)CC[C@@H]12
C18H29NO4
MolWeight323.43
TPSA86.63
logP2.32
QED0.74
SAscore3.81
Similarity0.45
CNC1CC[C@H]2CC([C@H](O)NCC3CCCCC3)CC[C@H]2C1=O
C19H34N2O2
MolWeight322.49
TPSA61.36
logP2.46
QED0.68
SAscore4.22
Similarity0.43
NC(N)C1CCCCC1N[C@H]([C@H]1CC[C@H](O)C1)N1CCCCC1
C18H36N4O
MolWeight324.51
TPSA87.54
logP1.35
QED0.57
SAscore4.4
Similarity0.42
NC(=O)C1CC[C@@H]2C(C1)C(=O)CC[C@H]2NC(O)C1CCCCC1
C18H30N2O3
MolWeight322.45
TPSA92.42
logP1.72
QED0.69
SAscore4.12
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)309.5
???
Molecular Refractivity (MR)89.84
???
Volume320
???
Density0.967
???
pKa9.38
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot4
???
nRing3
???
MaxRing10
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers5
???
TPSA84.3
???
logS-3.676
???
logP2.303
???
Medicinal Chemistry
QED0.6
???
SAscore4.263
???
SCscore3.232
???
Fsp31.0
???
NPscore0.565
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.862
???
MDCK Permeability-2.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB46.014%
???
VD3.219
???
BBB Penetration---
???
Fu49.587%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.995
???
T1/20.292
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.806
???
IGC501.428
???
LC50FM5.414
???
LC50DM9.3
???
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---
???