N-Cyclohexyltaurine

Introduction

CAS No. :	103-47-9	MDL No. :	MFCD00003835
Formula :	C8H17NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKWKNSIESPFAQN-UHFFFAOYSA-N
M.W :	207.29	Pubchem ID :	66898
Synonyms :	N-Cyclohexyltaurine	Chemical Name :	N-Cyclohexyltaurine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.79
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) :	-8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	172.0 mg/ml ; 0.832 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	303.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.06 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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