Chemoinformaics analysis of Delta7-Avenasterol


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.972 nHRing 0
Solubility: LogP 7.236 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 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 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 1 BPOL 48.1539
QED 0.454
Synth 4.657
Natural Product Likeliness 2.944
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.111
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.574
MDCK 0.00000938
BBB 0.923
PPB 0.994299
VDSS 2.001
FU 0.0143939
CYP1A2-inh 0.071
CYP1A2-sub 0.441
CYP2c19-inh 0.097
CYP2c19-sub 0.922
CYP2c9-inh 0.152
CYP2c9-sub 0.389
CYP2d6-inh 0.03
CYP2d6-sub 0.63
CYP3a4-inh 0.342
CYP3a4-sub 0.476
CL 14.256
T12 0.01
hERG 0.004
Ames 0.012
ROA 0.027
SkinSen 0.017
Carcinogencity 0.046
EI 0.012
Respiratory 0.806
NR-Aromatase 0.01
Antiviral No
Prediction 0.678113