Chemoinformaics analysis of 1,8-Heptadecadiene-4,6-diyne-3,10-diol


Molecular Weight 260.377 nRot 8
Heavy Atom Molecular Weight 236.185 nRig 16
Exact Molecular Weight 260.178 nRing 0
Solubility: LogS -3.534 nHRing 0
Solubility: LogP 3.148 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 45.997
nHD 2 BPOL 24.077
QED 0.794
Synth 3.159
Natural Product Likeliness 0.631
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.234
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.588
MDCK 0.0000613
BBB 0.871
PPB 0.750542
VDSS 2.578
FU 0.131946
CYP1A2-inh 0.105
CYP1A2-sub 0.87
CYP2c19-inh 0.18
CYP2c19-sub 0.935
CYP2c9-inh 0.026
CYP2c9-sub 0.444
CYP2d6-inh 0.97
CYP2d6-sub 0.902
CYP3a4-inh 0.125
CYP3a4-sub 0.512
CL 12.252
T12 0.632
hERG 0.435
Ames 0.016
ROA 0.805
SkinSen 0.106
Carcinogencity 0.245
EI 0.025
Respiratory 0.633
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.832263