Chemoinformaics analysis of Longilene peroxide


Molecular Weight 464.687 nRot 10
Heavy Atom Molecular Weight 416.303 nRig 17
Exact Molecular Weight 464.35 nRing 3
Solubility: LogS -4.988 nHRing 3
Solubility: LogP 5.192 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 82.7761
nHD 2 BPOL 53.3619
QED 0.427
Synth 5.15
Natural Product Likeliness 1.431
NR-PPAR-gamma 0.761
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.98
Pgp-sub 0.002
HIA 0.299
CACO-2 -4.658
MDCK 0.000018
BBB 0.017
PPB 0.976379
VDSS 0.964
FU 0.0275973
CYP1A2-inh 0.006
CYP1A2-sub 0.183
CYP2c19-inh 0.066
CYP2c19-sub 0.416
CYP2c9-inh 0.052
CYP2c9-sub 0.379
CYP2d6-inh 0.018
CYP2d6-sub 0.377
CYP3a4-inh 0.521
CYP3a4-sub 0.305
CL 3.454
T12 0.271
hERG 0.133
Ames 0.105
ROA 0.019
SkinSen 0.962
Carcinogencity 0.781
EI 0.728
Respiratory 0.004
NR-Aromatase 0.429
Antiviral Yes
Prediction 0.789859