Pangu Molecule Optimizer: C16H29ClN2OP3+3

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

Cl[n+]1c[o+]c[n+](C2CCCCCCP2P2CCCCCPC2)c1

Optimized 10

ClC1=C([C@@H]2CCCCCC2P2CCCCCCC2)C=C=[N+]C1

C19H29ClNP+

MolWeight

337.88

TPSA

14.1

logP

5.45

QED

0.47

SAscore

5.18

Similarity

0.32

O=C1[C@H](P2CCCCCCC23CC3)CCCc2cc[n+](Cl)c[n+]21

C18H26ClN2OP+2

MolWeight

352.85

TPSA

24.83

logP

3.59

QED

0.56

SAscore

5.78

Similarity

0.31

C20H38NP2+

MolWeight

354.48

TPSA

0.0

logP

6.34

QED

0.4

SAscore

5.17

Similarity

0.31

O=C(C1CCCCCPCC1)N1CCCCCC([N+]2=CC(=PCl)N=C2)C1

C19H31ClN3OP2+

MolWeight

414.88

TPSA

35.68

logP

4.37

QED

0.49

SAscore

5.57

Similarity

0.29

O=C(CBr)[n+]1cnccc1C1CCC[C@H]1P1CCCCCCC1

C18H27BrN2OP+

MolWeight

398.31

TPSA

33.84

logP

4.49

QED

0.43

SAscore

4.88

Similarity

0.29

C21H35ClN2PS+

MolWeight

414.02

TPSA

7.12

logP

6.36

QED

0.41

SAscore

5.17

Similarity

0.29

C19H29ClOPS+

MolWeight

371.93

TPSA

17.07

logP

7.5

QED

0.5

SAscore

4.33

Similarity

0.27

C20H35ClNP+

MolWeight

355.93

TPSA

3.01

logP

7.04

QED

0.26

SAscore

4.33

Similarity

0.27

C#CCOC(=O)N1CCC[C@H]([N+]2=CCCCCCC2C(=O)P2CCCCCC2)C1

C23H36N2O3P+

MolWeight

419.53

TPSA

49.62

logP

4.22

QED

0.39

SAscore

4.72

Similarity

0.27

ClP1C=CN=CC([C@H]2CCCCC[C@H]2N2C=NCCCCCC2)=P1

C18H28ClN3P2

MolWeight

383.84

TPSA

27.96

logP

6.07

QED

0.42

SAscore

5.5

Similarity

0.26

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	393.8	???
Molecular Refractivity (MR)	102.352	???
Volume	357	???
Density	1.103	???
pKa	6.829	???
Check Acid	base	???
nHA	0	???
nHD	0	???
nRot	2	???
nRing	3	???
MaxRing	8	???
nHet	7	???
fChar	3	???
nRig	22	???
Flexibility	0.091	???
Stereo Centers	4	???
TPSA	19.06	???
logS	-5.447	???
logP	5.299	???
Medicinal Chemistry
QED	0.379	???
SAscore	6.559	???
SCscore	3.278	???
Fsp³	0.812	???
NPscore	0.138	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	5 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.972	???
MDCK Permeability	-3.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	66.325%	???
VD	1.564	???
BBB Penetration	---	???
Fu	27.792%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	0.994	???
T_1/2	0.986	???
Toxicity
hERG Blockers	++	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	2.475	???
IGC₅₀	1.803	???
LC₅₀FM	6.934	???
LC₅₀DM	7.356	???
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 Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???