1,3-Dibutylthiourea

Introduction

CAS No. :	109-46-6	MDL No. :	MFCD00004926
Formula :	C9H20N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFFQABQEJATQAT-UHFFFAOYSA-N
M.W :	188.33	Pubchem ID :	2723622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.77
TPSA :	56.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.16 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0491 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0859 mg/ml ; 0.000456 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352+P333+P313+P363-P501	UN#:	N/A
Hazard Statements:	H302-H317-H402	Packing Group:	N/A
GHS Pictogram:

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