N-(n-Butyl)thiophosphorictriamide

Introduction

CAS No. :	94317-64-3	MDL No. :	MFCD00269941
Formula :	C4H14N3PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEPPIYNOUFWEPP-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	93502
Synonyms :	NBPT	Chemical Name :	N-(n-Butyl)thiophosphorictriamide

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.13
TPSA :	105.97 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	16.4 mg/ml ; 0.0978 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.621 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	15.6 mg/ml ; 0.0935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H318-H361	Packing Group:	Ⅲ
GHS Pictogram:

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