Chemoinformaics analysis of iso-Longifolol acetate


Molecular Weight 264.409 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 264.209 nRing 3
Solubility: LogS -5.689 nHRing 0
Solubility: LogP 4.877 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 47 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 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.6642
nHD 0 BPOL 30.6938
QED 0.704
Synth 5.151
Natural Product Likeliness 2.421
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.666
Pgp-sub 0
HIA 0.003
CACO-2 -4.751
MDCK 0.0000179
BBB 0.84
PPB 0.937958
VDSS 1.017
FU 0.0909746
CYP1A2-inh 0.227
CYP1A2-sub 0.364
CYP2c19-inh 0.196
CYP2c19-sub 0.899
CYP2c9-inh 0.298
CYP2c9-sub 0.434
CYP2d6-inh 0.03
CYP2d6-sub 0.461
CYP3a4-inh 0.165
CYP3a4-sub 0.322
CL 6.36
T12 0.11
hERG 0.024
Ames 0.028
ROA 0.16
SkinSen 0.309
Carcinogencity 0.051
EI 0.039
Respiratory 0.74
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.590522