[4-(Ethanesulfonyl)phenyl]methanamine hydrochloride

Introduction

CAS No. :	98959-89-8	MDL No. :	MFCD28118402
Formula :	C9H14ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXPRDHZTUZNMQT-UHFFFAOYSA-N
M.W :	235.73	Pubchem ID :	86811677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.98
TPSA :	68.54 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.62 mg/ml ; 0.00685 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.44 mg/ml ; 0.0061 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.161 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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