Chemoinformaics analysis of Levopimaradiene


Molecular Weight 272.476 nRot 1
Heavy Atom Molecular Weight 240.22 nRig 16
Exact Molecular Weight 272.25 nRing 3
Solubility: LogS -6.128 nHRing 0
Solubility: LogP 6.333 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 54.7374
nHD 0 BPOL 32.1026
QED 0.537
Synth 4.028
Natural Product Likeliness 3.008
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.817
MDCK 0.00000874
BBB 0.049
PPB 0.977495
VDSS 1.865
FU 0.0195167
CYP1A2-inh 0.219
CYP1A2-sub 0.403
CYP2c19-inh 0.463
CYP2c19-sub 0.944
CYP2c9-inh 0.365
CYP2c9-sub 0.285
CYP2d6-inh 0.372
CYP2d6-sub 0.523
CYP3a4-inh 0.708
CYP3a4-sub 0.589
CL 6.037
T12 0.097
hERG 0.061
Ames 0.008
ROA 0.146
SkinSen 0.925
Carcinogencity 0.372
EI 0.925
Respiratory 0.954
NR-Aromatase 0.248
Antiviral No
Prediction 0.646042