Boc-His(Bom)-OH

Introduction

CAS No. :	79950-65-5	MDL No. :	MFCD00043133
Formula :	C19H25N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPVKZCHCZSFTOJ-INIZCTEOSA-N
M.W :	375.42	Pubchem ID :	7023105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.42
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.77
TPSA :	102.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.362 mg/ml ; 0.000965 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.059 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0239 mg/ml ; 0.0000635 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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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