3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid

Introduction

CAS No. :	73463-39-5	MDL No. :	MFCD00041778
Formula :	C9H19NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INEWUCPYEUEQTN-UHFFFAOYSA-N
M.W :	237.32	Pubchem ID :	2733480
Synonyms :		Chemical Name :	3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.76
TPSA :	95.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-2.41
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.54
Solubility :	817.0 mg/ml ; 3.44 mol/l
Class :	Highly soluble
Log S (Ali) :	0.95
Solubility :	2140.0 mg/ml ; 9.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	23.2 mg/ml ; 0.0979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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