Chemoinformaics analysis of PIMARA-8(14),15-DIEN-19-OIC-ACID


Molecular Weight 160.169 nRot 6
Heavy Atom Molecular Weight 148.073 nRig 2
Exact Molecular Weight 160.074 nRing 0
Solubility: LogS -0.356 nHRing 0
Solubility: LogP 0.532 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 22.8995
nHD 2 BPOL 13.7745
QED 0.57
Synth 1.607
Natural Product Likeliness 0.511
NR-PPAR-gamma 0.859
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.179
CACO-2 -5.834
MDCK 0.000291304
BBB 0.086
PPB 0.649065
VDSS 0.255
FU 0.385289
CYP1A2-inh 0.01
CYP1A2-sub 0.057
CYP2c19-inh 0.024
CYP2c19-sub 0.047
CYP2c9-inh 0.007
CYP2c9-sub 0.956
CYP2d6-inh 0.014
CYP2d6-sub 0.111
CYP3a4-inh 0.007
CYP3a4-sub 0.006
CL 3.079
T12 0.863
hERG 0.005
Ames 0.011
ROA 0.007
SkinSen 0.121
Carcinogencity 0.093
EI 0.982
Respiratory 0.032
NR-Aromatase 0.007
Antiviral No
Prediction 0.943853