Pangu Molecule Optimizer: C29H31NO4

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.

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21

Optimized 10

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccc(O)cc21

C29H31NO4

MolWeight

457.23

TPSA

62.16

logP

5.92

QED

0.47

SAscore

2.97

Similarity

0.92

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc2C1=O

C30H31NO5

MolWeight

485.22

TPSA

79.23

logP

5.91

QED

0.46

SAscore

3.06

Similarity

0.92

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC1=N

C24H28N2O3

MolWeight

392.21

TPSA

65.78

logP

4.52

QED

0.74

SAscore

3.02

Similarity

0.74

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC1=CO

C25H29NO4

MolWeight

407.21

TPSA

62.16

logP

5.65

QED

0.64

SAscore

3.14

Similarity

0.74

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC=CC(O)=C1

C27H31NO4

MolWeight

433.23

TPSA

62.16

logP

6.42

QED

0.61

SAscore

3.3

Similarity

0.7

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC(=O)C1

C25H29NO4

MolWeight

407.21

TPSA

59.0

logP

4.73

QED

0.7

SAscore

3.0

Similarity

0.69

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC(=O)N1C

C25H30N2O4

MolWeight

422.22

TPSA

62.24

logP

4.6

QED

0.72

SAscore

3.06

Similarity

0.68

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC(=O)N(C)CC1=O

C27H32N2O5

MolWeight

464.23

TPSA

79.31

logP

4.31

QED

0.68

SAscore

3.19

Similarity

0.68

C=C1N[C@@H](c2ccc(OCCN3CCCCC3)cc2)C(c2ccc(O)cc2)=C1C

C25H30N2O2

MolWeight

390.23

TPSA

44.73

logP

4.92

QED

0.74

SAscore

2.99

Similarity

0.65

CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)OC(C)(C)C1O

C27H35NO4

MolWeight

437.26

TPSA

62.16

logP

5.45

QED

0.67

SAscore

3.44

Similarity

0.64

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	457.57	???
Molecular Refractivity (MR)	134.299	???
Volume	426	???
Density	1.074	???
pKa	5.696	???
Check Acid	base	???
nHA	5	???
nHD	2	???
nRot	6	???
nRing	5	???
MaxRing	10	???
nHet	5	???
fChar	0	???
nRig	29	???
Flexibility	0.207	???
Stereo Centers	1	???
TPSA	62.16	???
logS	-5.353	???
logP	6.027	???
Medicinal Chemistry
QED	0.473	???
SAscore	2.986	???
SCscore	4.47	???
Fsp³	0.31	???
NPscore	0.051	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.764	???
MDCK Permeability	9.7e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	94.415%	???
VD	4.157	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	1.675	???
T_1/2	0.927	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.651	???
IGC₅₀	2.71	???
LC₅₀FM	6.651	???
LC₅₀DM	7.805	???
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	4 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???