Chemoinformaics analysis of gamma-Eudesmol, acetate


Molecular Weight 264.409 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 9
Exact Molecular Weight 264.209 nRing 2
Solubility: LogS -3.358 nHRing 0
Solubility: LogP 2.702 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.6642
nHD 0 BPOL 30.6938
QED 0.517
Synth 3.84
Natural Product Likeliness 2.406
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0
HIA 0.004
CACO-2 -4.448
MDCK 0.0000235
BBB 0.932
PPB 0.754639
VDSS 1.141
FU 0.325773
CYP1A2-inh 0.363
CYP1A2-sub 0.518
CYP2c19-inh 0.467
CYP2c19-sub 0.851
CYP2c9-inh 0.165
CYP2c9-sub 0.581
CYP2d6-inh 0.05
CYP2d6-sub 0.552
CYP3a4-inh 0.034
CYP3a4-sub 0.29
CL 10.528
T12 0.189
hERG 0.009
Ames 0.004
ROA 0.195
SkinSen 0.749
Carcinogencity 0.06
EI 0.927
Respiratory 0.89
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.760491