Chemoinformaics analysis of geranylgeranyl diphosphate


Molecular Weight 450.449 nRot 14
Heavy Atom Molecular Weight 414.161 nRig 8
Exact Molecular Weight 450.194 nRing 0
Solubility: LogS -3.046 nHRing 0
Solubility: LogP 2.224 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 4 APOL 70.2785
nHD 3 BPOL 57.0035
QED 0.232
Synth 4.428
Natural Product Likeliness 1.002
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.895
Pgp-sub 0.007
HIA 0.867
CACO-2 -5.361
MDCK 0.0000368
BBB 0.755
PPB 0.967533
VDSS 0.446
FU 0.0144698
CYP1A2-inh 0.016
CYP1A2-sub 0.084
CYP2c19-inh 0.037
CYP2c19-sub 0.048
CYP2c9-inh 0.135
CYP2c9-sub 0.987
CYP2d6-inh 0.018
CYP2d6-sub 0.139
CYP3a4-inh 0.016
CYP3a4-sub 0.029
CL 1.477
T12 0.802
hERG 0.002
Ames 0.002
ROA 0.001
SkinSen 0.98
Carcinogencity 0.445
EI 0.907
Respiratory 0.81
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.77678