Chemoinformaics analysis of Caryophylla-4(14),8(15)-dien-5alpha-ol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.23 nHRing 0
Solubility: LogP 3.196 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.617
Synth 4.687
Natural Product Likeliness 3.011
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.651
MDCK 0.0000194
BBB 0.916
PPB 0.616198
VDSS 1.42
FU 0.335277
CYP1A2-inh 0.128
CYP1A2-sub 0.4
CYP2c19-inh 0.063
CYP2c19-sub 0.693
CYP2c9-inh 0.137
CYP2c9-sub 0.844
CYP2d6-inh 0.006
CYP2d6-sub 0.855
CYP3a4-inh 0.023
CYP3a4-sub 0.255
CL 6.981
T12 0.054
hERG 0.033
Ames 0.01
ROA 0.116
SkinSen 0.05
Carcinogencity 0.407
EI 0.865
Respiratory 0.604
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.883715