Chemoinformaics analysis of 24-METHYLENE,25-METHYLCHOLESTA-5-EN-3BETA-OL


Molecular Weight 412.702 nRot 4
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.774 nHRing 0
Solubility: LogP 7.262 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 0.464
Synth 4.478
Natural Product Likeliness 2.627
NR-PPAR-gamma 0.081
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.77
Pgp-sub 0
HIA 0.004
CACO-2 -4.724
MDCK 0.00000797
BBB 0.88
PPB 0.984945
VDSS 1.915
FU 0.0175863
CYP1A2-inh 0.069
CYP1A2-sub 0.55
CYP2c19-inh 0.087
CYP2c19-sub 0.943
CYP2c9-inh 0.136
CYP2c9-sub 0.536
CYP2d6-inh 0.017
CYP2d6-sub 0.88
CYP3a4-inh 0.318
CYP3a4-sub 0.57
CL 11.089
T12 0.014
hERG 0.027
Ames 0.02
ROA 0.016
SkinSen 0.081
Carcinogencity 0.087
EI 0.01
Respiratory 0.675
NR-Aromatase 0.03
Antiviral No
Prediction 0.715376