Chemoinformaics analysis of ISOPIMARA-7,15-DIENE


Molecular Weight 272.476 nRot 1
Heavy Atom Molecular Weight 240.22 nRig 17
Exact Molecular Weight 272.25 nRing 3
Solubility: LogS -6.001 nHRing 0
Solubility: LogP 6.774 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 0.503
Synth 4.315
Natural Product Likeliness 3.634
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.655
Pgp-sub 0
HIA 0.003
CACO-2 -4.489
MDCK 0.0000163
BBB 0.053
PPB 0.948747
VDSS 1.131
FU 0.0429566
CYP1A2-inh 0.189
CYP1A2-sub 0.279
CYP2c19-inh 0.245
CYP2c19-sub 0.904
CYP2c9-inh 0.364
CYP2c9-sub 0.284
CYP2d6-inh 0.597
CYP2d6-sub 0.398
CYP3a4-inh 0.937
CYP3a4-sub 0.384
CL 7.728
T12 0.031
hERG 0.019
Ames 0.002
ROA 0.144
SkinSen 0.151
Carcinogencity 0.469
EI 0.639
Respiratory 0.951
NR-Aromatase 0.299
Antiviral No
Prediction 0.617473