Boc-His-OMe

Introduction

CAS No. :	2488-14-4	MDL No. :	MFCD00167635
Formula :	C12H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWEVEEORUORBAX-VIFPVBQESA-N
M.W :	269.30	Pubchem ID :	7017200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.81
TPSA :	93.31 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	4.09 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.57
Solubility :	0.726 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.517 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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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