Chemoinformaics analysis of Caryophylla-4(12),8(13)-dien-5-ol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.314 nHRing 0
Solubility: LogP 3.603 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 4.519
Natural Product Likeliness 3.122
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.037
Pgp-sub 0
HIA 0.004
CACO-2 -4.621
MDCK 0.0000143
BBB 0.916
PPB 0.65081
VDSS 1.059
FU 0.276481
CYP1A2-inh 0.102
CYP1A2-sub 0.298
CYP2c19-inh 0.037
CYP2c19-sub 0.682
CYP2c9-inh 0.109
CYP2c9-sub 0.747
CYP2d6-inh 0.007
CYP2d6-sub 0.885
CYP3a4-inh 0.014
CYP3a4-sub 0.288
CL 8.86
T12 0.095
hERG 0.011
Ames 0.034
ROA 0.141
SkinSen 0.049
Carcinogencity 0.301
EI 0.218
Respiratory 0.353
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.882715