Chemoinformaics analysis of 4-Beta-Methylergosta-7,24(28)-Dien-3-Beta-Ol


Molecular Weight 454.739 nRot 6
Heavy Atom Molecular Weight 404.339 nRig 22
Exact Molecular Weight 454.381 nRing 4
Solubility: LogS -7.236 nHRing 0
Solubility: LogP 7.355 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 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 50 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 86.7137
nHD 0 BPOL 52.7644
QED 0.297
Synth 4.72
Natural Product Likeliness 2.949
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.729
Pgp-sub 0
HIA 0.004
CACO-2 -4.669
MDCK 0.00000993
BBB 0.939
PPB 0.991068
VDSS 1.4
FU 0.0218462
CYP1A2-inh 0.042
CYP1A2-sub 0.364
CYP2c19-inh 0.068
CYP2c19-sub 0.948
CYP2c9-inh 0.107
CYP2c9-sub 0.327
CYP2d6-inh 0.011
CYP2d6-sub 0.694
CYP3a4-inh 0.28
CYP3a4-sub 0.578
CL 6.607
T12 0.008
hERG 0.005
Ames 0.028
ROA 0.139
SkinSen 0.009
Carcinogencity 0.043
EI 0.009
Respiratory 0.568
NR-Aromatase 0.004
Antiviral No
Prediction 0.609017