Chemoinformaics analysis of ALPHA-AMYRIN-ACETATE


Molecular Weight 468.766 nRot 1
Heavy Atom Molecular Weight 416.35 nRig 27
Exact Molecular Weight 468.397 nRing 5
Solubility: LogS -7.008 nHRing 0
Solubility: LogP 7.655 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 89.7172
nHD 0 BPOL 54.7708
QED 0.284
Synth 4.721
Natural Product Likeliness 3.157
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.409
Pgp-sub 0
HIA 0.008
CACO-2 -4.924
MDCK 0.00000758
BBB 0.507
PPB 1.00389
VDSS 1.873
FU 0.0178478
CYP1A2-inh 0.022
CYP1A2-sub 0.307
CYP2c19-inh 0.063
CYP2c19-sub 0.969
CYP2c9-inh 0.088
CYP2c9-sub 0.201
CYP2d6-inh 0.022
CYP2d6-sub 0.31
CYP3a4-inh 0.211
CYP3a4-sub 0.771
CL 8.318
T12 0.007
hERG 0.002
Ames 0.012
ROA 0.181
SkinSen 0.019
Carcinogencity 0.019
EI 0.14
Respiratory 0.955
NR-Aromatase 0.703
Antiviral No
Prediction 0.663934