Chemoinformaics analysis of 22-Dehydroclerosteryl acetate


Molecular Weight 452.723 nRot 6
Heavy Atom Molecular Weight 404.339 nRig 23
Exact Molecular Weight 452.365 nRing 4
Solubility: LogS -6.825 nHRing 0
Solubility: LogP 7.677 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.3801
nHD 0 BPOL 50.7579
QED 0.299
Synth 4.762
Natural Product Likeliness 2.79
NR-PPAR-gamma 0.318
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.984
Pgp-sub 0.004
HIA 0.013
CACO-2 -4.572
MDCK 0.0000222
BBB 0.111
PPB 0.850376
VDSS 2.09
FU 0.0132604
CYP1A2-inh 0.08
CYP1A2-sub 0.315
CYP2c19-inh 0.176
CYP2c19-sub 0.837
CYP2c9-inh 0.384
CYP2c9-sub 0.138
CYP2d6-inh 0.747
CYP2d6-sub 0.86
CYP3a4-inh 0.901
CYP3a4-sub 0.562
CL 3.22
T12 0.017
hERG 0.373
Ames 0.006
ROA 0.487
SkinSen 0.942
Carcinogencity 0.13
EI 0.02
Respiratory 0.953
NR-Aromatase 0.194
Antiviral No
Prediction 0.64496