1228779-96-1|3-Nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)benzenesulfonamide

Introduction

CAS No. :	1228779-96-1	MDL No. :	MFCD28142285
Formula :	C12H17N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNQRHNYBVWICKB-UHFFFAOYSA-N
M.W :	315.35	Pubchem ID :	57474953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.57
TPSA :	135.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-1.51
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.81 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0393 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.659 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

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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