Chemoinformaics analysis of Diterpene Ii (Lactone)


Molecular Weight 346.423 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 23
Exact Molecular Weight 346.178 nRing 4
Solubility: LogS -4.436 nHRing 2
Solubility: LogP 2.953 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 54.7466
nHD 0 BPOL 32.1594
QED 0.735
Synth 5.341
Natural Product Likeliness 3.401
NR-PPAR-gamma 0.113
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.928
MDCK 0.0000347
BBB 0.238
PPB 0.85505
VDSS 0.36
FU 0.144626
CYP1A2-inh 0.047
CYP1A2-sub 0.367
CYP2c19-inh 0.324
CYP2c19-sub 0.656
CYP2c9-inh 0.135
CYP2c9-sub 0.087
CYP2d6-inh 0.026
CYP2d6-sub 0.366
CYP3a4-inh 0.718
CYP3a4-sub 0.313
CL 16.952
T12 0.542
hERG 0.013
Ames 0.082
ROA 0.154
SkinSen 0.073
Carcinogencity 0.514
EI 0.158
Respiratory 0.404
NR-Aromatase 0.274
Antiviral Yes
Prediction 0.63711