Manninotriose

Introduction

CAS No. :	13382-86-0	MDL No. :	MFCD28964039
Formula :	C18H32O16	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZWBNHMXJMCXLU-YRBKNLIBSA-N
M.W :	504.44	Pubchem ID :	5461026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	11
Num. H-bond acceptors :	16.0
Num. H-bond donors :	11.0
Molar Refractivity :	101.73
TPSA :	276.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-14.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.8
Log Po/w (XLOGP3) :	-7.17
Log Po/w (WLOGP) :	-7.73
Log Po/w (MLOGP) :	-6.71
Log Po/w (SILICOS-IT) :	-5.23
Consensus Log Po/w :	-5.53

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.28
Solubility :	95100.0 mg/ml ; 189.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.08
Solubility :	61000.0 mg/ml ; 121.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	5.84
Solubility :	347000000.0 mg/ml ; 687000.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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