Chemoinformaics analysis of ABIETA-7,13,15-TRIEN-18-OIC-ACID-METHYL-ESTER


Molecular Weight 316.485 nRot 2
Heavy Atom Molecular Weight 284.229 nRig 17
Exact Molecular Weight 316.24 nRing 3
Solubility: LogS -5.004 nHRing 0
Solubility: LogP 4.928 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 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 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 58.0114
nHD 0 BPOL 34.7066
QED 0.647
Synth 4.166
Natural Product Likeliness 2.693
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.765
MDCK 0.0000142
BBB 0.084
PPB 0.972534
VDSS 1.132
FU 0.0169717
CYP1A2-inh 0.188
CYP1A2-sub 0.706
CYP2c19-inh 0.491
CYP2c19-sub 0.948
CYP2c9-inh 0.449
CYP2c9-sub 0.256
CYP2d6-inh 0.228
CYP2d6-sub 0.426
CYP3a4-inh 0.888
CYP3a4-sub 0.75
CL 6.876
T12 0.097
hERG 0.026
Ames 0.015
ROA 0.036
SkinSen 0.703
Carcinogencity 0.205
EI 0.124
Respiratory 0.963
NR-Aromatase 0.255
Antiviral No
Prediction 0.67373