Chemoinformaics analysis of alpha-Bisabololbeta-D-fucopyranoside


Molecular Weight 911.092 nRot 9
Heavy Atom Molecular Weight 836.5 nRig 49
Exact Molecular Weight 910.493 nRing 9
Solubility: LogS -3.848 nHRing 5
Solubility: LogP 2.107 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 138 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 4
No. of Carbon atom 47 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 141.467
nHD 7 BPOL 90.7293
QED 0.166
Synth 6.636
Natural Product Likeliness 1.706
NR-PPAR-gamma 0.504
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.023
HIA 0.202
CACO-2 -5.845
MDCK 0.000176371
BBB 0.054
PPB 0.589302
VDSS 0.194
FU 0.108848
CYP1A2-inh 0
CYP1A2-sub 0.406
CYP2c19-inh 0.001
CYP2c19-sub 0.344
CYP2c9-inh 0.001
CYP2c9-sub 0.051
CYP2d6-inh 0
CYP2d6-sub 0.16
CYP3a4-inh 0.013
CYP3a4-sub 0.61
CL 17.172
T12 0.018
hERG 0.454
Ames 0.091
ROA 0.998
SkinSen 0.05
Carcinogencity 0.084
EI 0.003
Respiratory 0.844
NR-Aromatase 0.796
Antiviral Yes
Prediction 0.786694