Chemoinformaics analysis of 18-DEOXYSAGITTAROL


Molecular Weight 290.491 nRot 4
Heavy Atom Molecular Weight 256.219 nRig 12
Exact Molecular Weight 290.261 nRing 2
Solubility: LogS -5.203 nHRing 0
Solubility: LogP 5.178 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 56.873
nHD 1 BPOL 34.109
QED 0.678
Synth 4.556
Natural Product Likeliness 3.358
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.627
Pgp-sub 0
HIA 0.006
CACO-2 -4.533
MDCK 0.0000114
BBB 0.177
PPB 0.977021
VDSS 1.103
FU 0.0390012
CYP1A2-inh 0.055
CYP1A2-sub 0.483
CYP2c19-inh 0.268
CYP2c19-sub 0.947
CYP2c9-inh 0.211
CYP2c9-sub 0.397
CYP2d6-inh 0.193
CYP2d6-sub 0.389
CYP3a4-inh 0.895
CYP3a4-sub 0.58
CL 10.671
T12 0.074
hERG 0.008
Ames 0.006
ROA 0.039
SkinSen 0.506
Carcinogencity 0.055
EI 0.791
Respiratory 0.135
NR-Aromatase 0.548
Antiviral No
Prediction 0.744623