Chemoinformaics analysis of cycloart-24-en-beta,25-diol


Molecular Weight 442.728 nRot 5
Heavy Atom Molecular Weight 392.328 nRig 23
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -4.932 nHRing 0
Solubility: LogP 6.467 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 0.42
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.057
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.974
MDCK 0.000015
BBB 0.213
PPB 0.954047
VDSS 1.232
FU 0.0270766
CYP1A2-inh 0.024
CYP1A2-sub 0.282
CYP2c19-inh 0.052
CYP2c19-sub 0.937
CYP2c9-inh 0.196
CYP2c9-sub 0.264
CYP2d6-inh 0.019
CYP2d6-sub 0.637
CYP3a4-inh 0.8
CYP3a4-sub 0.673
CL 8.268
T12 0.072
hERG 0.186
Ames 0.003
ROA 0.543
SkinSen 0.934
Carcinogencity 0.063
EI 0.073
Respiratory 0.927
NR-Aromatase 0.676
Antiviral No
Prediction 0.727541