H-Phe(3-CN)-OH

Introduction

CAS No. :	57213-48-6	MDL No. :	MFCD01860885
Formula :	C10H10N2O2	Boiling Point :	-
Linear Structure Formula :	C6H4(CN)CH2CH(NH2)COOH	InChI Key :	ZHUOMTMPTNZOJE-VIFPVBQESA-N
M.W :	190.20	Pubchem ID :	2734509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.22
TPSA :	87.11 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) :	-8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-1.75
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	188.0 mg/ml ; 0.99 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	584.0 mg/ml ; 3.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.11 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P330+P331-P312-P280-P302+P352-P304+P340	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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