Ac-Pro-OH

Introduction

CAS No. :	68-95-1	MDL No. :	MFCD00020837
Formula :	C7H11NO3	Boiling Point :	-
Linear Structure Formula :	CH3C(O)NCH(C3H6)CO2H	InChI Key :	GNMSLDIYJOSUSW-LURJTMIESA-N
M.W :	157.17	Pubchem ID :	66141
Synonyms :		Chemical Name :	Ac-Pro-OH

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.43
TPSA :	57.61 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	88.8 mg/ml ; 0.565 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	142.0 mg/ml ; 0.902 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.21
Solubility :	254.0 mg/ml ; 1.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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