Chemoinformaics analysis of 8-alpha-11-Elemodiol


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -4.056 nHRing 0
Solubility: LogP 4.461 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.618
Synth 4.602
Natural Product Likeliness 3.151
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.486
MDCK 0.0000171
BBB 0.747
PPB 0.951496
VDSS 1.723
FU 0.0417701
CYP1A2-inh 0.177
CYP1A2-sub 0.547
CYP2c19-inh 0.101
CYP2c19-sub 0.886
CYP2c9-inh 0.279
CYP2c9-sub 0.894
CYP2d6-inh 0.005
CYP2d6-sub 0.719
CYP3a4-inh 0.056
CYP3a4-sub 0.309
CL 14.512
T12 0.09
hERG 0.027
Ames 0.011
ROA 0.033
SkinSen 0.409
Carcinogencity 0.059
EI 0.176
Respiratory 0.455
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.882275