Chemoinformaics analysis of TRANS-ALPHA-BERGAMOTOL ACETATE


Molecular Weight 262.393 nRot 5
Heavy Atom Molecular Weight 236.185 nRig 10
Exact Molecular Weight 262.193 nRing 3
Solubility: LogS -4.646 nHRing 0
Solubility: LogP 4.736 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 47.3306
nHD 0 BPOL 28.6874
QED 0.546
Synth 4.782
Natural Product Likeliness 3.055
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.145
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.42
MDCK 0.0000192
BBB 0.616
PPB 0.936487
VDSS 2.379
FU 0.0589751
CYP1A2-inh 0.588
CYP1A2-sub 0.13
CYP2c19-inh 0.319
CYP2c19-sub 0.663
CYP2c9-inh 0.326
CYP2c9-sub 0.289
CYP2d6-inh 0.022
CYP2d6-sub 0.306
CYP3a4-inh 0.321
CYP3a4-sub 0.26
CL 14.557
T12 0.171
hERG 0.005
Ames 0.005
ROA 0.01
SkinSen 0.802
Carcinogencity 0.305
EI 0.859
Respiratory 0.446
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.785747