Chemoinformaics analysis of 1,9-Dideoxyforskohlin


Molecular Weight 378.509 nRot 2
Heavy Atom Molecular Weight 344.237 nRig 19
Exact Molecular Weight 378.241 nRing 3
Solubility: LogS -4.148 nHRing 1
Solubility: LogP 3.355 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 63.421
nHD 1 BPOL 39.317
QED 0.589
Synth 4.783
Natural Product Likeliness 3.241
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0.006
HIA 0.218
CACO-2 -4.836
MDCK 0.0000209
BBB 0.955
PPB 0.628707
VDSS 0.945
FU 0.436501
CYP1A2-inh 0.008
CYP1A2-sub 0.519
CYP2c19-inh 0.032
CYP2c19-sub 0.894
CYP2c9-inh 0.187
CYP2c9-sub 0.163
CYP2d6-inh 0.006
CYP2d6-sub 0.258
CYP3a4-inh 0.71
CYP3a4-sub 0.441
CL 7.753
T12 0.122
hERG 0.007
Ames 0.071
ROA 0.698
SkinSen 0.076
Carcinogencity 0.028
EI 0.016
Respiratory 0.969
NR-Aromatase 0.338
Antiviral Yes
Prediction 0.600146