1,3-Diisopropylthiourea

Introduction

CAS No. :	2986-17-6	MDL No. :	MFCD00040485
Formula :	C7H16N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KREOCUNMMFZOOS-UHFFFAOYSA-N
M.W :	160.28	Pubchem ID :	2758386
Synonyms :		Chemical Name :	1,3-Diisopropylthiourea

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.16
TPSA :	56.15 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.43 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.7 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.72 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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