H-Lys(crotonyl)-OH

Introduction

CAS No. :	1338823-35-0	MDL No. :	MFCD22381072
Formula :	C10H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	214.26	Pubchem ID :	-
Synonyms :		Chemical Name :	H-Lys(crotonyl)-OH

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.19
TPSA :	92.42 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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.27
Solubility :	396.0 mg/ml ; 1.85 mol/l
Class :	Highly soluble
Log S (Ali) :	0.0
Solubility :	215.0 mg/ml ; 1.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	19.2 mg/ml ; 0.0895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

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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