Chemoinformaics analysis of Abieta-6,8,11,13-tetraen-12-yl acetate


Molecular Weight 326.48 nRot 2
Heavy Atom Molecular Weight 296.24 nRig 17
Exact Molecular Weight 326.225 nRing 3
Solubility: LogS -6.789 nHRing 0
Solubility: LogP 5.998 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 58.3478
nHD 0 BPOL 32.7002
QED 0.503
Synth 3.751
Natural Product Likeliness 2.141
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.998
Pgp-sub 0.002
HIA 0.042
CACO-2 -5.269
MDCK 0.0000142
BBB 0.258
PPB 0.9933
VDSS 1.202
FU 0.0418
CYP1A2-inh 0.315
CYP1A2-sub 0.558
CYP2c19-inh 0.484
CYP2c19-sub 0.925
CYP2c9-inh 0.337
CYP2c9-sub 0.87
CYP2d6-inh 0.129
CYP2d6-sub 0.688
CYP3a4-inh 0.528
CYP3a4-sub 0.58
CL 2.393
T12 0.063
hERG 0.106
Ames 0.023
ROA 0.448
SkinSen 0.578
Carcinogencity 0.139
EI 0.507
Respiratory 0.956
NR-Aromatase 0.814
Antiviral No
Prediction 0.783194