Chemoinformaics analysis of Cycloart-25-En-Beta,24-Diol


Molecular Weight 442.728 nRot 5
Heavy Atom Molecular Weight 392.328 nRig 23
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -4.726 nHRing 0
Solubility: LogP 5.671 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 0.444
Synth 5.572
Natural Product Likeliness 3.396
NR-PPAR-gamma 0.492
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.036
Pgp-sub 0
HIA 0.01
CACO-2 -4.917
MDCK 0.0000146
BBB 0.539
PPB 0.980662
VDSS 1.305
FU 0.0246884
CYP1A2-inh 0.013
CYP1A2-sub 0.438
CYP2c19-inh 0.041
CYP2c19-sub 0.947
CYP2c9-inh 0.1
CYP2c9-sub 0.397
CYP2d6-inh 0.023
CYP2d6-sub 0.853
CYP3a4-inh 0.326
CYP3a4-sub 0.497
CL 14.911
T12 0.014
hERG 0.063
Ames 0.025
ROA 0.133
SkinSen 0.455
Carcinogencity 0.018
EI 0.039
Respiratory 0.914
NR-Aromatase 0.527
Antiviral No
Prediction 0.727541