H-Phg-OH

Introduction

CAS No. :	2935-35-5	MDL No. :	MFCD00064403
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	NH2CH(C6H5)COOH	InChI Key :	ZGUNAGUHMKGQNY-ZETCQYMHSA-N
M.W :	151.16	Pubchem ID :	99291
Synonyms :	H-Phg-OH

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.69
TPSA :	63.32 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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	159.0 mg/ml ; 1.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.88
Solubility :	1160.0 mg/ml ; 7.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	5.46 mg/ml ; 0.0361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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