Chemoinformaics analysis of 1,9-Dideoxy-7-Deacetyl-Forskohlin


Molecular Weight 356.638 nRot 1
Heavy Atom Molecular Weight 312.286 nRig 18
Exact Molecular Weight 356.344 nRing 3
Solubility: LogS -6.982 nHRing 0
Solubility: LogP 7.275 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 72.7589
nHD 0 BPOL 44.1411
QED 0.417
Synth 5.338
Natural Product Likeliness 1.757
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.455
Pgp-sub 0
HIA 0.302
CACO-2 -4.972
MDCK 0.00000712
BBB 0.553
PPB 0.970568
VDSS 1.669
FU 0.0473993
CYP1A2-inh 0.039
CYP1A2-sub 0.791
CYP2c19-inh 0.226
CYP2c19-sub 0.974
CYP2c9-inh 0.24
CYP2c9-sub 0.617
CYP2d6-inh 0.25
CYP2d6-sub 0.301
CYP3a4-inh 0.957
CYP3a4-sub 0.834
CL 9.759
T12 0.011
hERG 0.014
Ames 0.046
ROA 0.092
SkinSen 0.183
Carcinogencity 0.079
EI 0.407
Respiratory 0.73
NR-Aromatase 0.74
Antiviral No
Prediction 0.713273