Chemoinformaics analysis of 9,19-Cyclolanost-23-ene-3,25-diol


Molecular Weight 442.728 nRot 4
Heavy Atom Molecular Weight 392.328 nRig 23
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -5.075 nHRing 0
Solubility: LogP 5.822 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 2 BPOL 50.1604
QED 0.454
Synth 5.599
Natural Product Likeliness 3.396
NR-PPAR-gamma 0.119
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.038
CACO-2 -4.879
MDCK 0.0000103
BBB 0.345
PPB 1.00095
VDSS 1.35
FU 0.0241289
CYP1A2-inh 0.014
CYP1A2-sub 0.301
CYP2c19-inh 0.056
CYP2c19-sub 0.933
CYP2c9-inh 0.12
CYP2c9-sub 0.616
CYP2d6-inh 0.078
CYP2d6-sub 0.661
CYP3a4-inh 0.38
CYP3a4-sub 0.327
CL 9.464
T12 0.017
hERG 0.027
Ames 0.016
ROA 0.056
SkinSen 0.404
Carcinogencity 0.022
EI 0.066
Respiratory 0.66
NR-Aromatase 0.729
Antiviral No
Prediction 0.727374