Chemoinformaics analysis of Diterpene Clerodin


Molecular Weight 434.529 nRot 4
Heavy Atom Molecular Weight 400.257 nRig 25
Exact Molecular Weight 434.23 nRing 5
Solubility: LogS -3.878 nHRing 3
Solubility: LogP 2.067 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 68.365
nHD 0 BPOL 44.525
QED 0.496
Synth 5.72
Natural Product Likeliness 3.549
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.008
HIA 0.004
CACO-2 -4.964
MDCK 0.0000192
BBB 0.935
PPB 0.35362
VDSS 1.573
FU 0.521503
CYP1A2-inh 0.012
CYP1A2-sub 0.099
CYP2c19-inh 0.032
CYP2c19-sub 0.714
CYP2c9-inh 0.038
CYP2c9-sub 0.029
CYP2d6-inh 0.01
CYP2d6-sub 0.131
CYP3a4-inh 0.631
CYP3a4-sub 0.596
CL 5.988
T12 0.107
hERG 0.209
Ames 0.058
ROA 0.256
SkinSen 0.116
Carcinogencity 0.921
EI 0.017
Respiratory 0.9
NR-Aromatase 0.276
Antiviral Yes
Prediction 0.843713