Chemoinformaics analysis of 19 –hydroxy-labda 8(17),13-diene-15,16-olide


Molecular Weight 302.458 nRot 3
Heavy Atom Molecular Weight 272.218 nRig 17
Exact Molecular Weight 302.225 nRing 3
Solubility: LogS -5.582 nHRing 1
Solubility: LogP 5.659 No. of Aliphatic Rings 3
Acid Count 0 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 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 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 2 No. of Arom Bond 0
nHA 2 APOL 55.0078
nHD 0 BPOL 32.7002
QED 0.725
Synth 4.193
Natural Product Likeliness 2.588
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.096
Pgp-sub 0
HIA 0.004
CACO-2 -4.815
MDCK 0.0000151
BBB 0.286
PPB 0.975421
VDSS 1.946
FU 0.0161524
CYP1A2-inh 0.164
CYP1A2-sub 0.52
CYP2c19-inh 0.337
CYP2c19-sub 0.555
CYP2c9-inh 0.346
CYP2c9-sub 0.899
CYP2d6-inh 0.144
CYP2d6-sub 0.894
CYP3a4-inh 0.176
CYP3a4-sub 0.203
CL 10.276
T12 0.121
hERG 0.012
Ames 0.008
ROA 0.538
SkinSen 0.061
Carcinogencity 0.05
EI 0.612
Respiratory 0.943
NR-Aromatase 0.026
Antiviral No
Prediction 0.524448