Chemoinformaics analysis of TRANS-ALPHA-NECRODYL ACETATE


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 6
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -3.292 nHRing 0
Solubility: LogP 3.574 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.501
Synth 3.793
Natural Product Likeliness 1.646
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.866
Pgp-sub 0.006
HIA 0.011
CACO-2 -4.449
MDCK 0.0000241
BBB 0.915
PPB 0.783551
VDSS 1.642
FU 0.305236
CYP1A2-inh 0.2
CYP1A2-sub 0.129
CYP2c19-inh 0.083
CYP2c19-sub 0.881
CYP2c9-inh 0.107
CYP2c9-sub 0.26
CYP2d6-inh 0.011
CYP2d6-sub 0.51
CYP3a4-inh 0.043
CYP3a4-sub 0.415
CL 5.687
T12 0.239
hERG 0.003
Ames 0.07
ROA 0.035
SkinSen 0.109
Carcinogencity 0.053
EI 0.904
Respiratory 0.742
NR-Aromatase 0.004
Antiviral No
Prediction 0.523678