Chemoinformaics analysis of 6beta-Hydroxyhyoscyamine


Molecular Weight 305.374 nRot 4
Heavy Atom Molecular Weight 282.19 nRig 16
Exact Molecular Weight 305.163 nRing 3
Solubility: LogS -1.65 nHRing 2
Solubility: LogP 1.118 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 48.0342
nHD 2 BPOL 27.3878
QED 0.809
Synth 4.467
Natural Product Likeliness 1.624
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.549
HIA 0.022
CACO-2 -5.15
MDCK 0.000282752
BBB 0.165
PPB 0.1794
VDSS 2.208
FU 0.7963
CYP1A2-inh 0.017
CYP1A2-sub 0.064
CYP2c19-inh 0.016
CYP2c19-sub 0.792
CYP2c9-inh 0.003
CYP2c9-sub 0.214
CYP2d6-inh 0.22
CYP2d6-sub 0.607
CYP3a4-inh 0.067
CYP3a4-sub 0.651
CL 9.536
T12 0.293
hERG 0.25
Ames 0.044
ROA 0.03
SkinSen 0.497
Carcinogencity 0.255
EI 0.012
Respiratory 0.867
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.805406