Chemoinformaics analysis of 7-epi-.alpha.-eudesmol


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -3.278 nHRing 0
Solubility: LogP 4.331 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 0.667
Synth 4.007
Natural Product Likeliness 3.041
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.35
MDCK 0.0000132
BBB 0.884
PPB 0.954851
VDSS 1.504
FU 0.0416639
CYP1A2-inh 0.118
CYP1A2-sub 0.511
CYP2c19-inh 0.115
CYP2c19-sub 0.906
CYP2c9-inh 0.242
CYP2c9-sub 0.725
CYP2d6-inh 0.013
CYP2d6-sub 0.52
CYP3a4-inh 0.11
CYP3a4-sub 0.232
CL 10.126
T12 0.145
hERG 0.011
Ames 0.004
ROA 0.018
SkinSen 0.179
Carcinogencity 0.079
EI 0.902
Respiratory 0.363
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.85917