Chemoinformaics analysis of Methyl ent-3,E-13-clerodadien-15-oate


Molecular Weight 318.501 nRot 4
Heavy Atom Molecular Weight 284.229 nRig 13
Exact Molecular Weight 318.256 nRing 2
Solubility: LogS -5.461 nHRing 0
Solubility: LogP 5.245 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 59.345
nHD 0 BPOL 36.713
QED 0.378
Synth 4.17
Natural Product Likeliness 3.02
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.975
Pgp-sub 0
HIA 0.003
CACO-2 -4.608
MDCK 0.0000157
BBB 0.285
PPB 0.990198
VDSS 3.253
FU 0.0230197
CYP1A2-inh 0.183
CYP1A2-sub 0.718
CYP2c19-inh 0.575
CYP2c19-sub 0.957
CYP2c9-inh 0.575
CYP2c9-sub 0.522
CYP2d6-inh 0.212
CYP2d6-sub 0.605
CYP3a4-inh 0.739
CYP3a4-sub 0.462
CL 7.863
T12 0.136
hERG 0.016
Ames 0.003
ROA 0.022
SkinSen 0.931
Carcinogencity 0.038
EI 0.376
Respiratory 0.633
NR-Aromatase 0.161
Antiviral No
Prediction 0.58928