Chemoinformaics analysis of 5.beta.-iodomethyl-1.beta.-isopropenyl-4.alpha.


Molecular Weight 332.269 nRot 2
Heavy Atom Molecular Weight 307.069 nRig 11
Exact Molecular Weight 332.1 nRing 2
Solubility: LogS -5.847 nHRing 0
Solubility: LogP 5.212 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 47.0698
nHD 0 BPOL 28.7602
QED 0.369
Synth 4.487
Natural Product Likeliness 2.32
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0
HIA 0.004
CACO-2 -4.665
MDCK 0.0000137
BBB 0.433
PPB 0.893225
VDSS 1.523
FU 0.167446
CYP1A2-inh 0.217
CYP1A2-sub 0.797
CYP2c19-inh 0.242
CYP2c19-sub 0.956
CYP2c9-inh 0.226
CYP2c9-sub 0.717
CYP2d6-inh 0.162
CYP2d6-sub 0.888
CYP3a4-inh 0.35
CYP3a4-sub 0.368
CL 8.258
T12 0.099
hERG 0.004
Ames 0.028
ROA 0.172
SkinSen 0.162
Carcinogencity 0.121
EI 0.875
Respiratory 0.967
NR-Aromatase 0.384
Antiviral Yes
Prediction 0.913172