3-Cyclohexylaminopropanesulfonic acid

Introduction

CAS No. :	1135-40-6	MDL No. :	MFCD00003837
Formula :	C9H19NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJWWRFATQTVXHA-UHFFFAOYSA-N
M.W :	221.32	Pubchem ID :	70815
Synonyms :	N-Cyclohexyl-3-aminopropanesulfonic acid	Chemical Name :	3-Cyclohexylaminopropanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.6
TPSA :	74.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-1.43
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	231.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.36
Solubility :	510.0 mg/ml ; 2.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.54 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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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