Chemoinformaics analysis of 5-ALPHA-PREGNAN-3-BETA,20-BETA-DIOL


Molecular Weight 512.531 nRot 3
Heavy Atom Molecular Weight 478.259 nRig 22
Exact Molecular Weight 512.236 nRing 4
Solubility: LogS -6.388 nHRing 0
Solubility: LogP 5.55 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 70.971
nHD 0 BPOL 45.995
QED 0.315
Synth 4.588
Natural Product Likeliness 1.388
NR-PPAR-gamma 0.736
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0
HIA 0.003
CACO-2 -4.661
MDCK 0.0000104
BBB 0.456
PPB 0.986031
VDSS 1.147
FU 0.00929332
CYP1A2-inh 0.072
CYP1A2-sub 0.409
CYP2c19-inh 0.085
CYP2c19-sub 0.806
CYP2c9-inh 0.187
CYP2c9-sub 0.696
CYP2d6-inh 0.005
CYP2d6-sub 0.823
CYP3a4-inh 0.387
CYP3a4-sub 0.232
CL 6.893
T12 0.005
hERG 0.082
Ames 0.008
ROA 0.148
SkinSen 0.077
Carcinogencity 0.506
EI 0.011
Respiratory 0.965
NR-Aromatase 0.127
Antiviral Yes
Prediction 0.786871