Chemoinformaics analysis of ISOLONGIFOLENE, 4,5-DEHYDRO-


Molecular Weight 202.341 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 202.172 nRing 3
Solubility: LogS -5.664 nHRing 0
Solubility: LogP 5.185 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
QED 0.513
Synth 5.803
Natural Product Likeliness 2.317
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0
HIA 0.006
CACO-2 -4.446
MDCK 0.0000149
BBB 0.119
PPB 0.955807
VDSS 2.425
FU 0.0575384
CYP1A2-inh 0.23
CYP1A2-sub 0.847
CYP2c19-inh 0.702
CYP2c19-sub 0.928
CYP2c9-inh 0.503
CYP2c9-sub 0.89
CYP2d6-inh 0.127
CYP2d6-sub 0.699
CYP3a4-inh 0.692
CYP3a4-sub 0.411
CL 4.936
T12 0.038
hERG 0.002
Ames 0.006
ROA 0.11
SkinSen 0.022
Carcinogencity 0.581
EI 0.949
Respiratory 0.973
NR-Aromatase 0.945
Antiviral Yes
Prediction 0.881598