N-(4-(Aminomethyl)phenyl)methanesulfonamide hydrochloride

Introduction

CAS No. :	128263-66-1	MDL No. :	MFCD06245516
Formula :	C8H13ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMTMMWPJYNUNSD-UHFFFAOYSA-N
M.W :	236.72	Pubchem ID :	2760996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.35
TPSA :	80.57 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.66 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.15 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.365 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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