Chemoinformaics analysis of ent-labd-8(17),13-dien-15,16-olide-19-oic acid (pinusolidic acid)


Molecular Weight 332.44 nRot 4
Heavy Atom Molecular Weight 304.216 nRig 18
Exact Molecular Weight 332.199 nRing 3
Solubility: LogS -4.295 nHRing 1
Solubility: LogP 3.635 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 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 4 No. of Arom Bond 0
nHA 3 APOL 55.2782
nHD 1 BPOL 31.5618
QED 0.778
Synth 4.253
Natural Product Likeliness 2.344
NR-PPAR-gamma 0.825
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.008
CACO-2 -5.597
MDCK 0.0000125
BBB 0.089
PPB 0.958258
VDSS 0.928
FU 0.0247812
CYP1A2-inh 0.035
CYP1A2-sub 0.448
CYP2c19-inh 0.021
CYP2c19-sub 0.244
CYP2c9-inh 0.261
CYP2c9-sub 0.154
CYP2d6-inh 0.011
CYP2d6-sub 0.32
CYP3a4-inh 0.046
CYP3a4-sub 0.114
CL 1.208
T12 0.388
hERG 0.003
Ames 0.013
ROA 0.552
SkinSen 0.047
Carcinogencity 0.367
EI 0.233
Respiratory 0.929
NR-Aromatase 0.085
Antiviral Yes
Prediction 0.731267