Boc-D-PHE-PRO-OH

Introduction

CAS No. :	38675-10-4	MDL No. :	MFCD00237546
Formula :	C19H26N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPRHVPHDENDZTP-CABCVRRESA-N
M.W :	362.42	Pubchem ID :	1797945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.27
TPSA :	95.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.192 mg/ml ; 0.000529 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0217 mg/ml ; 0.0000599 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.185 mg/ml ; 0.000512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.5

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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