Chemoinformaics analysis of Cycloart-25-ene-3beta,24-diol


Molecular Weight 403.32 nRot 2
Heavy Atom Molecular Weight 380.136 nRig 8
Exact Molecular Weight 402.094 nRing 5
Solubility: LogS -7.308 nHRing 3
Solubility: LogP 11.763 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 55.5902
nHD 1 BPOL 29.3378
QED 0.073
Synth 2.414
Natural Product Likeliness 0.4
NR-PPAR-gamma 0.7
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.19
HIA 0.003
CACO-2 -5.288
MDCK 0.00000779
BBB 0.005
PPB 1.01553
VDSS 6.325
FU 0.00662928
CYP1A2-inh 0.056
CYP1A2-sub 0.15
CYP2c19-inh 0.17
CYP2c19-sub 0.054
CYP2c9-inh 0.042
CYP2c9-sub 0.989
CYP2d6-inh 0.273
CYP2d6-sub 0.219
CYP3a4-inh 0.203
CYP3a4-sub 0.037
CL 4.922
T12 0.088
hERG 0.942
Ames 0.012
ROA 0.017
SkinSen 0.988
Carcinogencity 0.032
EI 0.906
Respiratory 0.656
NR-Aromatase 0.241
Antiviral No
Prediction 0.589375