Chemoinformaics analysis of 22-Norajmalan-17alpha,21alpha-diol


Molecular Weight 312.413 nRot 1
Heavy Atom Molecular Weight 288.221 nRig 24
Exact Molecular Weight 312.184 nRing 7
Solubility: LogS -3.691 nHRing 5
Solubility: LogP 2.302 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 19 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 51.537
nHD 3 BPOL 26.357
QED 0.736
Synth 6.558
Natural Product Likeliness 2.287
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.952
CACO-2 -5.488
MDCK 0.00000483
BBB 0.23
PPB 0.776877
VDSS 1.491
FU 0.235621
CYP1A2-inh 0.108
CYP1A2-sub 0.086
CYP2c19-inh 0.069
CYP2c19-sub 0.345
CYP2c9-inh 0.128
CYP2c9-sub 0.206
CYP2d6-inh 0.018
CYP2d6-sub 0.721
CYP3a4-inh 0.343
CYP3a4-sub 0.411
CL 8.289
T12 0.354
hERG 0.405
Ames 0.089
ROA 0.726
SkinSen 0.546
Carcinogencity 0.074
EI 0.012
Respiratory 0.953
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.560593