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Cellulose

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cellulose
IUPAC Name: (6S)-2-(hydroxymethyl)-6-[(3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Molecular Formula: C12H22O11
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Inchi: 1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5?,6?,7?,8?,9?,10-,11?,12+/m1/s1
Inchi Key: GUBGYTABKSRVRQ-WFVLMXAXSA-N
Cas No: 9004-34-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 16211032
Zinc: ZINC4097113
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 370.35
Mass (g/mol) 342.116
Molar Refractivity 77.58
Net Charge
HBD 6
HBA 11
Rt Bonds 6
Rings 2
TPSA 167.53
Hetero Atoms 11
Heavy Atoms 25
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -5.397
iLOGP 1.29
XLOGP3 -4.21
WLOGP -4.09
MLOGP -3.83
ESOL Log S 0.91
ESOL Solubility (mg/ml) 3030
ESOL Solubility (mol/l) 8.17
ESOL Class: esol_class Highly soluble
Ali Log S 1.30
Ali Solubility (mg/ml) 7380
Ali Solubility (mol/l) 19.9
Ali Class Highly soluble
Silicos-IT LogSw 2.87
Silicos-IT Solubility (mg/ml) 271000
Silicos-IT Solubility (mol/l) 733
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.55
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.566
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.314
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0