Chemoinformaics analysis of 14,15-Dihydroxy-Labda-8(17),13(16)-Dien-19-Acid


Molecular Weight 336.472 nRot 6
Heavy Atom Molecular Weight 304.216 nRig 14
Exact Molecular Weight 336.23 nRing 2
Solubility: LogS -3.663 nHRing 0
Solubility: LogP 2.532 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
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 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 4 No. of Arom Bond 0
nHA 3 APOL 57.9454
nHD 3 BPOL 32.9706
QED 0.648
Synth 4.443
Natural Product Likeliness 3.103
NR-PPAR-gamma 0.081
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.008
CACO-2 -5.584
MDCK 0.0000109
BBB 0.809
PPB 0.727474
VDSS 0.45
FU 0.197741
CYP1A2-inh 0.016
CYP1A2-sub 0.237
CYP2c19-inh 0.008
CYP2c19-sub 0.598
CYP2c9-inh 0.054
CYP2c9-sub 0.108
CYP2d6-inh 0.002
CYP2d6-sub 0.26
CYP3a4-inh 0.028
CYP3a4-sub 0.11
CL 0.975
T12 0.515
hERG 0.003
Ames 0.045
ROA 0.24
SkinSen 0.031
Carcinogencity 0.09
EI 0.021
Respiratory 0.485
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.781369