Chemoinformaics analysis of 5-Phenyl-1,3-pentadiyne


Molecular Weight 140.185 nRot 1
Heavy Atom Molecular Weight 132.121 nRig 1
Exact Molecular Weight 140.063 nRing 1
Solubility: LogS 0.397 nHRing 0
Solubility: LogP -3.056 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 23.7043
nHD 0 BPOL 8.02566
QED 0.548
Synth 3.449
Natural Product Likeliness 0.781
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.012
CACO-2 -5.993
MDCK 0.00365854
BBB 0.389
PPB 0.0472174
VDSS 0.73
FU 0.889954
CYP1A2-inh 0.012
CYP1A2-sub 0.138
CYP2c19-inh 0.013
CYP2c19-sub 0.067
CYP2c9-inh 0.012
CYP2c9-sub 0.104
CYP2d6-inh 0.003
CYP2d6-sub 0.19
CYP3a4-inh 0.019
CYP3a4-sub 0.093
CL 1.835
T12 0.509
hERG 0.009
Ames 0.229
ROA 0.355
SkinSen 0.318
Carcinogencity 0.117
EI 0.091
Respiratory 0.278
NR-Aromatase 0.002
Antiviral No
Prediction 0.745635