(4-(2H-Tetrazol-5-yl)phenyl)methanamine hydrochloride

Introduction

CAS No. :	177595-28-7	MDL No. :	MFCD28399426
Formula :	C8H10ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYGATWAUTLJNTK-UHFFFAOYSA-N
M.W :	211.65	Pubchem ID :	23224690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.25
TPSA :	80.48 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.68 mg/ml ; 0.00795 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.84 mg/ml ; 0.00869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.189 mg/ml ; 0.000891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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