Chemoinformaics analysis of 7-Dehydrositosterol


Molecular Weight 412.702 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.7 nHRing 0
Solubility: LogP 7.088 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 0.469
Synth 4.529
Natural Product Likeliness 2.875
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.284
HIA 0.003
CACO-2 -4.889
MDCK 0.0000136
BBB 0.113
PPB 0.963254
VDSS 1.408
FU 0.0135191
CYP1A2-inh 0.087
CYP1A2-sub 0.467
CYP2c19-inh 0.167
CYP2c19-sub 0.966
CYP2c9-inh 0.135
CYP2c9-sub 0.072
CYP2d6-inh 0.041
CYP2d6-sub 0.139
CYP3a4-inh 0.288
CYP3a4-sub 0.915
CL 2.677
T12 0.103
hERG 0.252
Ames 0.004
ROA 0.133
SkinSen 0.948
Carcinogencity 0.028
EI 0.907
Respiratory 0.927
NR-Aromatase 0.289
Antiviral No
Prediction 0.699492