Val-Cit-PAB-OH

Introduction

CAS No. :	159857-79-1	MDL No. :	MFCD22381209
Formula :	C18H29N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEGGTWZUZGZKHY-GJZGRUSLSA-N
M.W :	379.45	Pubchem ID :	54387473
Synonyms :	Valine-Citrulline-p-Aminobenzylcarbamate;VC-PAB	Chemical Name :	Val-Cit-PAB-OH

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	6.0
Molar Refractivity :	101.95
TPSA :	159.57 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	24.8 mg/ml ; 0.0655 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	1.57 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0989 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

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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