Chemoinformaics analysis of 24-Methylene-24-dihydroparkeol


Molecular Weight 440.756 nRot 5
Heavy Atom Molecular Weight 388.34 nRig 21
Exact Molecular Weight 440.402 nRing 4
Solubility: LogS -5.325 nHRing 0
Solubility: LogP 4.441 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 1 BPOL 52.1668
QED 0.861
Synth 3.38
Natural Product Likeliness 1.576
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0.009
HIA 0.002
CACO-2 -4.831
MDCK 0.000019
BBB 0.092
PPB 0.983846
VDSS 2.867
FU 0.0113129
CYP1A2-inh 0.862
CYP1A2-sub 0.743
CYP2c19-inh 0.975
CYP2c19-sub 0.785
CYP2c9-inh 0.881
CYP2c9-sub 0.953
CYP2d6-inh 0.942
CYP2d6-sub 0.915
CYP3a4-inh 0.939
CYP3a4-sub 0.824
CL 19.082
T12 0.117
hERG 0.021
Ames 0.293
ROA 0.15
SkinSen 0.088
Carcinogencity 0.858
EI 0.125
Respiratory 0.86
NR-Aromatase 0.757
Antiviral No
Prediction 0.549733