5-(Dimethylamino)naphthalene-1-sulfonyl chloride

Introduction

CAS No. :	605-65-2	MDL No. :	MFCD00003985
Formula :	C12H12ClNO2S	Boiling Point :	-
Linear Structure Formula :	C10H6N(CH3)2(SO2Cl)	InChI Key :	XPDXVDYUQZHFPV-UHFFFAOYSA-N
M.W :	269.75	Pubchem ID :	11801
Synonyms :	DNSCl;NSC 83616;Dansyl chloride, DNS-Cl, NSC 83616	Chemical Name :	5-(Dimethylamino)naphthalene-1-sulfonyl chloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.24
TPSA :	45.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0269 mg/ml ; 0.0000996 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0208 mg/ml ; 0.0000771 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00507 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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