Boc-D-Ala-NH2

Introduction

CAS No. :	78981-25-6	MDL No. :	MFCD03701448
Formula :	C8H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZKKSKKIABUUCX-RXMQYKEDSA-N
M.W :	188.22	Pubchem ID :	7015296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.99
TPSA :	81.42 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	47.8 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	14.1 mg/ml ; 0.0748 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	26.0 mg/ml ; 0.138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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