107819-90-9|1,3-Di-Boc-2-methylisothiourea

Introduction

CAS No. :	107819-90-9	MDL No. :	MFCD00239356
Formula :	C12H22N2O4S	Boiling Point :	No data available
Linear Structure Formula :	(C4H9OC(O))2NC(SCH3)NH	InChI Key :	-
M.W :	290.38	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.3
TPSA :	102.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	3.36
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.112 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (Ali) :	-5.49
Solubility :	0.000946 mg/ml ; 0.00000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.4 mg/ml ; 0.00483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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