Chemoinformaics analysis of Abieta-8,12-diene


Molecular Weight 272.476 nRot 1
Heavy Atom Molecular Weight 240.22 nRig 16
Exact Molecular Weight 272.25 nRing 3
Solubility: LogS -5.553 nHRing 0
Solubility: LogP 6.41 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 0.492
Synth 4.062
Natural Product Likeliness 2.82
NR-PPAR-gamma 0.124
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.901
Pgp-sub 0
HIA 0.003
CACO-2 -4.584
MDCK 0.0000118
BBB 0.247
PPB 0.966184
VDSS 3.261
FU 0.0167376
CYP1A2-inh 0.158
CYP1A2-sub 0.381
CYP2c19-inh 0.435
CYP2c19-sub 0.942
CYP2c9-inh 0.367
CYP2c9-sub 0.714
CYP2d6-inh 0.103
CYP2d6-sub 0.198
CYP3a4-inh 0.603
CYP3a4-sub 0.402
CL 11.548
T12 0.033
hERG 0.004
Ames 0.004
ROA 0.032
SkinSen 0.176
Carcinogencity 0.558
EI 0.852
Respiratory 0.913
NR-Aromatase 0.019
Antiviral No
Prediction 0.649042