Chemoinformaics analysis of 6-Beta-7-Beta-Diacetoxy-13-Hydroxy-Labda-8,14-Dien


Molecular Weight 406.563 nRot 6
Heavy Atom Molecular Weight 368.259 nRig 14
Exact Molecular Weight 406.272 nRing 2
Solubility: LogS -4.384 nHRing 0
Solubility: LogP 3.944 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 69.4281
nHD 1 BPOL 43.3299
QED 0.51
Synth 4.795
Natural Product Likeliness 2.525
NR-PPAR-gamma 0.274
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0
HIA 0.066
CACO-2 -4.733
MDCK 0.0000199
BBB 0.821
PPB 0.880039
VDSS 1.74
FU 0.129222
CYP1A2-inh 0.027
CYP1A2-sub 0.144
CYP2c19-inh 0.106
CYP2c19-sub 0.844
CYP2c9-inh 0.113
CYP2c9-sub 0.138
CYP2d6-inh 0.358
CYP2d6-sub 0.08
CYP3a4-inh 0.883
CYP3a4-sub 0.528
CL 2.346
T12 0.042
hERG 0.003
Ames 0.015
ROA 0.355
SkinSen 0.031
Carcinogencity 0.098
EI 0.039
Respiratory 0.111
NR-Aromatase 0.899
Antiviral Yes
Prediction 0.648248