Chemoinformaics analysis of trans-Eudesma-4(15),7-dien-12-ol


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -3.679 nHRing 0
Solubility: LogP 3.755 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 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 24 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 41.855
nHD 1 BPOL 24.077
QED 0.704
Synth 4.413
Natural Product Likeliness 3.099
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0
HIA 0.004
CACO-2 -4.325
MDCK 0.0000144
BBB 0.987
PPB 0.814286
VDSS 1.306
FU 0.180055
CYP1A2-inh 0.176
CYP1A2-sub 0.551
CYP2c19-inh 0.061
CYP2c19-sub 0.786
CYP2c9-inh 0.063
CYP2c9-sub 0.235
CYP2d6-inh 0.04
CYP2d6-sub 0.72
CYP3a4-inh 0.231
CYP3a4-sub 0.327
CL 11.695
T12 0.155
hERG 0.003
Ames 0.028
ROA 0.15
SkinSen 0.037
Carcinogencity 0.922
EI 0.102
Respiratory 0.291
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.910931