Chemoinformaics analysis of Abieta-7,13-Diene


Molecular Weight 272.476 nRot 1
Heavy Atom Molecular Weight 240.22 nRig 16
Exact Molecular Weight 272.25 nRing 3
Solubility: LogS -6.483 nHRing 0
Solubility: LogP 6.126 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 54.7374
nHD 0 BPOL 32.1026
QED 0.537
Synth 3.997
Natural Product Likeliness 2.955
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.978
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.769
MDCK 0.00000714
BBB 0.227
PPB 0.98674
VDSS 2.108
FU 0.0159439
CYP1A2-inh 0.178
CYP1A2-sub 0.713
CYP2c19-inh 0.45
CYP2c19-sub 0.953
CYP2c9-inh 0.299
CYP2c9-sub 0.628
CYP2d6-inh 0.183
CYP2d6-sub 0.513
CYP3a4-inh 0.56
CYP3a4-sub 0.601
CL 2.881
T12 0.067
hERG 0.028
Ames 0.008
ROA 0.028
SkinSen 0.808
Carcinogencity 0.063
EI 0.924
Respiratory 0.907
NR-Aromatase 0.065
Antiviral No
Prediction 0.646042